Crystallography Open Database

Information card for entry 4331515

Preview

Coordinates	4331515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Cl2 N6 O4 Zn
Calculated formula	C38 H48 Cl2 N6 O4 Zn
SMILES	CC1(C[NH]2CC[NH]3CC(C)(C[NH]4CC[NH](C1)[Zn]234(OCl(=O)(=O)=O)Cl)NCc1cccc2ccccc12)NCc1c2ccccc2cc2ccccc12
Title of publication	Electronic Energy-Transfer Rate Constants for Geometrical Isomers of a Bichromophoric Macrocyclic Complex
Authors of publication	Moore, Evan G.; Bernhardt, Paul V.; Riley, Mark J.; Smith, Trevor A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	51 - 58
a	35.268 ± 0.009 Å
b	10.22 ± 0.001 Å
c	23.539 ± 0.006 Å
α	90°
β	118.69 ± 0.02°
γ	90°
Cell volume	7443 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.4763
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation probe	x-ray
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
179418 (current)	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 4/33/15.	4331515.cif
97674	2014-01-29	cif/ Adding structures of 4331515 via cif-deposit CGI script.	4331515.cif