Crystallography Open Database

Information card for entry 4069744

Preview

Coordinates	4069744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H108 B2 Ca2 I2 N12 O2
Calculated formula	C71 H108 B2 Ca2 I2 N12 O2
Title of publication	Tris(imidazolin-2-ylidene-1-yl)borate Complexes of the Heavier Alkaline Earths: Synthesis and Structural Studies
Authors of publication	Arrowsmith, Merle; Heath, Alex; Hill, Michael S.; Hitchcock, Peter B.; Kociok-Köhn, Gabriele
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4550
a	18.4848 ± 0.0016 Å
b	10.5873 ± 0.0009 Å
c	20.6304 ± 0.0015 Å
α	90°
β	93.155 ± 0.005°
γ	90°
Cell volume	4031.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0895
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
178586 (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 4/06/97.	4069744.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069744.cif
40423	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069744, 4069745, 4069746, 4069747, 4069748, 4069749, 4069750 via cif-deposit CGI script.	4069744.cif