Crystallography Open Database

Information card for entry 4082728

Preview

Coordinates	4082728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67.5 H94 Ca N6 O2
Calculated formula	C67.5 H94 Ca N6 O2
Title of publication	Structural Evidence of Strong Calcium−π Interactions to Aryl Substituents Stabilized by Coexistent Agostic Bonds to Alkyl Groups
Authors of publication	Loh, Claas; Seupel, Susanne; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	6
Pages of publication	1480
a	15.3575 ± 0.0004 Å
b	20.725 ± 0.0005 Å
c	21.1401 ± 0.0004 Å
α	90°
β	110.915 ± 0.001°
γ	90°
Cell volume	6285.2 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082728.cif
108241	2014-03-29	cif/ Adding structures of 4082720, 4082721, 4082722, 4082723, 4082724, 4082725, 4082726, 4082727, 4082728 via cif-deposit CGI script.	4082728.cif