Crystallography Open Database

Information card for entry 4503424

Preview

Coordinates	4503424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H67 N9 O22 P4 Zn2
Calculated formula	C62 H66 N9 O22 P4 Zn2
SMILES	c1cc2ccc[n]3c2c2c1ccc[n]2[Zn]123([n]3cccc4ccc5ccc[n]1c5c34)OP1(=O)OP(=O)(O2)C2(NC1(c1ccccc1)P1(=O)O[Zn]34([n]5cccc6ccc7ccc[n]3c7c56)([n]3cccc5ccc6ccc[n]4c6c35)OP2(=O)O1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Newin SituCondensation Reaction of Amino Diphosphonic Acids: A Series of Bicyclic Phosphonate Derivatives and Three Novel Water Clusters
Authors of publication	Chen, Shuo-ping; Huang, Guang-xi; Li, Ming; Pan, Ling-ling; Yuan, Yi-xuan; Yuan, Liang-jie
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	8
Pages of publication	2824
a	25.381 ± 0.016 Å
b	10.696 ± 0.007 Å
c	25.552 ± 0.016 Å
α	90°
β	110.225 ± 0.009°
γ	90°
Cell volume	6509 ± 7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179565 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/34.	4503424.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503424.cif
41541	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503424 via cif-deposit CGI script.	4503424.cif