Crystallography Open Database

Information card for entry 4333615

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Structure parameters

Formula	C40 H38 Cu N4 O6 P2
Calculated formula	C40 H38 Cu N4 O6 P2
SMILES	C1(=c2ccc3=C(P(=O)(OCC)OCC)c4[n]5[Cu]6(n23)[n]2c1ccc2=C(P(=O)(OCC)OCC)c1n6c(C(=c5cc4)c2ccccc2)cc1)c1ccccc1
Title of publication	Unusual Formation of a Stable 2D Copper Porphyrin Network
Authors of publication	Anna A. Sinelshchikova; Sergey E. Nefedov; Yulia Yu. Enakieva; Yulia G. Gorbunova; Aslan Yu. Tsivadze; Karl M. Kadish; Ping Chen; Alla Bessmertnykh-Lemeune; Christine Stern; Roger Guilard
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	999 - 1008
a	19.565 ± 0.006 Å
b	20.676 ± 0.007 Å
c	9.063 ± 0.003 Å
α	90°
β	94.445 ± 0.005°
γ	90°
Cell volume	3655 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0997
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333615.cif
179439	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/36.	4333615.cif
99411	2014-01-31	cif/ Adding structures of 4333615 via cif-deposit CGI script.	4333615.cif