Crystallography Open Database

Information card for entry 4322545

Preview

Coordinates	4322545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Cl Cu N3 O4 P
Calculated formula	C27 H21 Cl Cu N3 O4 P
SMILES	[Cu]12(Cl)(OP(=O)(Oc3ccccc3)Oc3ccccc3)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1
Title of publication	Molecular Recognition of Activated and Unactivated Phosphate Diesters
Authors of publication	Paul E. Jurek; Arthur E. Martell
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	6003 - 6007
a	11.3146 ± 0.0018 Å
b	7.6932 ± 0.0012 Å
c	28.445 ± 0.01 Å
α	90°
β	99.322 ± 0.003°
γ	90°
Cell volume	2443.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.354
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179328 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/25.	4322545.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322545.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322545.cif
20856	2011-06-14	../uploads/cif-deposit/cod/cif Adding structures of 4322545 via cif-deposit CGI script.	4322545.cif