Crystallography Open Database

Information card for entry 7212234

Preview

Coordinates	7212234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H60 Br Cu2 K N4 O9
Calculated formula	C49 H60 Br Cu2 K N4 O9
SMILES	[Cu]123[N]4=Cc5c6c([O]([K]789%10([O]26)([O]3c2c([O]7CC)cccc2C=[N]1[C@H]1[C@H]4CCCC1)[O](CC)c1c2[O]8[Cu]34[N](=Cc2ccc1)[C@@H]1CCCC[C@H]1[N]3=Cc1c(c([O]%10CC)ccc1)[O]94)CC)ccc5.[Br-].OC
Title of publication	Host‒guest chemistry of a chiral Schiff base copper(ii) complex: can chiral information be transferred to the guest cation?
Authors of publication	Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1764
a	10.035 ± 0.002 Å
b	21.349 ± 0.004 Å
c	11.489 ± 0.002 Å
α	90°
β	105.67 ± 0.03°
γ	90°
Cell volume	2369.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212234.cif
92752	2014-01-12	cif/ Adding structures of 7212234, 7212235, 7212236, 7212237, 7212238, 7212239, 7212240, 7212241 via cif-deposit CGI script.	7212234.cif