Crystallography Open Database

Information card for entry 7022112

Preview

Coordinates	7022112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H76 Cd N6
Calculated formula	C60 H76 Cd N6
SMILES	[Cd]12([N](=Cc3n1c(/C=N/c1c(C(C)C)cccc1C(C)C)cc3)c1c(cccc1C(C)C)C(C)C)[N](c1c(C(C)C)cccc1C(C)C)=Cc1n2c(cc1)/C=N/c1c(C(C)C)cccc1C(C)C
Title of publication	Zn(II), Cd(II) and Cu(II) complexes of 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole: synthesis, structures and their high catalytic activity for efficient cyclic carbonate synthesis.
Authors of publication	Vignesh Babu, Heeralal; Muralidharan, Krishnamurthi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	4
Pages of publication	1238 - 1248
a	10.739 Å
b	20.9 Å
c	23.604 Å
α	90°
β	97.12°
γ	90°
Cell volume	5256.95 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.3
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
179926 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/21.	7022112.cif
89980	2013-11-17	cif/ Adding structures of 7022112, 7022113, 7022114 via cif-deposit CGI script.	7022112.cif