Crystallography Open Database

Information card for entry 2300671

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Structure parameters

Formula	C40 H29 Cl Cu N6 O14
Calculated formula	C40 H29 Cl Cu N6 O14
SMILES	[Cu]12(Cl)([n]3cccc4c3c3[n]1cccc3cc4)[n]1cccc3c1c1[n]2cccc1cc3.N(=O)(=O)c1cc(C(=O)[O-])c(cc1)C(=O)O.N(=O)(=O)c1cc(C(=O)O)c(cc1)C(=O)O.O.O
Title of publication	On the Hirshfeld surface for copper(II) atoms in different coordination environments
Authors of publication	Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Journal of publication	Journal of Applied Crystallography
Year of publication	2020
Journal volume	53
Journal issue	5
Pages of publication	1321 - 1333
a	10.6656 ± 0.0003 Å
b	12.4599 ± 0.0004 Å
c	14.7567 ± 0.0005 Å
α	98.635 ± 0.003°
β	101.65 ± 0.003°
γ	97.962 ± 0.003°
Cell volume	1869.79 ± 0.11 Å³
Cell temperature	150.2 ± 0.2 K
Ambient diffraction temperature	150.2 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
258186 (current)	2020-10-07	cif/ Updating files of 2300671 Original log message: Adding full bibliography for 2300671.cif.	2300671.cif 2300671.hkl
256712	2020-09-24	cif/ hkl/ Adding structures of 2300671 via cif-deposit CGI script.	2300671.cif 2300671.hkl