![[HTML version]](/e/graphics/htmlborder.gif)
![[PDF version]](/e/graphics/pdfborder.gif)
![[Article Abstract]](/e/graphics/abstractborder.gif)
![[CIF]](/e/graphics/cifborder.gif)
![[3d view]](/e/graphics/3dviewborder.gif)
![[Structure Factors]](/e/graphics/structurefactorsborder.gif)
![[Supplementary Material]](/e/graphics/supplementarymaterialsborder.gif)
![[Issue contents]](/e/graphics/issuecontentsborder.gif)
![[Open access]](/e/graphics/free.gif)
![[Contents scheme]](bt2751contents.gif)
Acta Cryst. (2008). E64, o1584 [ doi:10.1107/S1600536808022708 ]
N'-(5-Bromo-2-hydroxybenzylidene)-3,4,5-trihydroxybenzohydrazide dihydrate
Online 23 July 2008
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.007 Å
- R factor = 0.065
- wR factor = 0.155
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H2W2 .. H4O .. 2.08 Ang.
PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra
O1 -H1O 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.838(10) ...... 6.00 su-Ra
O3 -H3O 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra
O4 -H4O 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.841(10) ...... 5.00 su-Ra
O5 -H5O 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.839(10) ...... 5.00 su-Ra
O1W -H1W1 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.838(10) ...... 5.00 su-Ra
O1W -H1W2 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.838(10) ...... 6.00 su-Ra
O2W -H2W1 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(7), Rep 0.839(10) ...... 7.00 su-Ra
O2W -H2W2 1.555 1.555
PLAT732_ALERT_1_B Angle Calc 109(8), Rep 109.5(18) ...... 4.44 su-Ra
H2W1 -O2W -H2W2 1.555 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra
O1 -H1O 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra
O3 -H3O 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra
O4 -H4O 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra
O5 -H5O 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra
O1W -H1# 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra
O1W -H2# 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra
O2W -H3# 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra
O2W -H4# 1.555 1.555
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Br1 .. 3.58 Ang.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 4
PLAT732_ALERT_1_C Angle Calc 110(5), Rep 109.6(18) ...... 2.78 su-Ra
H1W1 -O1W -H1W2 1.555 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.80(7), Rep 1.81(3) ...... 2.33 su-Ra
H4O -O2W 1.555 3.577
PLAT736_ALERT_1_C H...A Calc 1.93(5), Rep 1.93(2) ...... 2.50 su-Ra
H5O -O2 1.555 4.576
PLAT736_ALERT_1_C H...A Calc 1.98(5), Rep 1.98(2) ...... 2.50 su-Ra
H1# -O2 1.555 4.586
PLAT736_ALERT_1_C H...A Calc 2.09(5), Rep 2.09(2) ...... 2.50 su-Ra
H2# -O1 1.555 4.576
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
H2 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
H2 O
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 5 Times
0 ALERT level A = In general: serious problem
18 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
23 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Copyright © International Union of Crystallography
IUCr Webmaster