Crystallography Open Database

Information card for entry 4064119

Preview

Coordinates	4064119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 Ca K2 N4 O
Calculated formula	C60 H80 Ca K2 N4 O
SMILES	[K+].[K+].O1CCCC1.N1(c2c(cccc2C(C)C)C(C)C)[Ca]2(N(C(=C1C)C)c1c(cccc1C(C)C)C(C)C)N(c1c(cccc1C(C)C)C(C)C)C(C)(=C(C)N2c1c(cccc1C(C)C)C(C)C)
Title of publication	Calcium Complexes of Noninnocent α-Diimine Ligands
Authors of publication	Liu, Yanyan; Zhao, Yanxia; Yang, Xiao-Juan; Li, Shaoguang; Gao, Jing; Yang, Peiju; Xia, Yana; Wu, Biao
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1599
a	11.188 ± 0.003 Å
b	35.056 ± 0.01 Å
c	16.275 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6383 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.2055
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
178535 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/41.	4064119.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064119.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064119.cif
32788	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064117, 4064118, 4064119, 4064120, 4064121 via cif-deposit CGI script.	4064119.cif