Crystallography Open Database

Information card for entry 7042433

Preview

Coordinates	7042433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H82 Cu4 N18 Na2 O17 S4
Calculated formula	C94 H82 Cu4 N18 Na2 O17 S4
SMILES	c12cccc3C(=O)N(c4nc5c(cccc5)s4)[Cu]4([OH][Cu]56N(C(=O)c7[n]5c(ccc7)C(=O)N6c5[n]4c4c(s5)cccc4)c4ccc(OC)cc4)(N(C2=O)c2ccc(OC)cc2)[n]13.[Na+].O=CN(C)C.O(CC)CC
Title of publication	Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
Authors of publication	Bansal, Deepak; Gupta, Rajeev
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4617 - 4627
a	25.553 ± 0.005 Å
b	13.374 ± 0.005 Å
c	28.901 ± 0.004 Å
α	90°
β	109.122 ± 0.013°
γ	90°
Cell volume	9332 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1826
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.2472
Weighted residual factors for all reflections included in the refinement	0.3106
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
196442 (current)	2017-05-06	cif/ Updating files of 7042430, 7042431, 7042432, 7042433, 7042434 Original log message: Adding full bibliography for 7042430--7042434.cif.	7042433.cif
194179	2017-03-11	cif/ Adding structures of 7042430, 7042431, 7042432, 7042433, 7042434 via cif-deposit CGI script.	7042433.cif