Crystallography Open Database

Information card for entry 7212236

Preview

Coordinates	7212236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 Cl2 Cs Cu3 N4 O8
Calculated formula	C48 H56 Cl2 Cs Cu3 N4 O8
SMILES	[Cs]123456([O]7[Cu]89[N](=Cc%10c(c([O]1CC)ccc%10)[O]28)[C@@H]1CCCC[C@H]1[N]9=Cc1cccc(c17)[O]4CC)[O]1[Cu]24[N](=Cc7c(c([O]5CC)ccc7)[O]46)[C@@H]4CCCC[C@H]4[N]2=Cc2cccc(c12)[O]3CC.[Cu](Cl)[Cl-]
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	11.2594 ± 0.0004 Å
b	26.5238 ± 0.0009 Å
c	16.2911 ± 0.0006 Å
α	90°
β	103.393 ± 0.002°
γ	90°
Cell volume	4732.9 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.025
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for all reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0226
Weighted residual factors for all reflections included in the refinement	0.0223
Goodness-of-fit parameter for all reflections included in the refinement	1.0968
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212236.cif
92752	2014-01-12	cif/ Adding structures of 7212234, 7212235, 7212236, 7212237, 7212238, 7212239, 7212240, 7212241 via cif-deposit CGI script.	7212236.cif