Crystallography Open Database

Information card for entry 4325980

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Coordinates	4325980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H56 B4 Ca2 N12 O12
Calculated formula	C30 H56 B4 Ca2 N12 O12
SMILES	[Ca]124([n]5n([BH](n6[n]1ccc6)n1[n]2ccc1)ccc5)([OH]C)([OH]C)[O](C)[B]1([O]4C)[O](C)[Ca]34([O]1C)([n]1n([BH](n2[n]3ccc2)n2[n]4ccc2)ccc1)([OH]C)[OH]C.[B-](OC)(OC)(OC)OC
Title of publication	Efficient Hydride and Pyrazolyl Redistribution upon Thermolysis of a Calcium Complex Containing Dihydrobis(pyrazolyl)borate Ligands
Authors of publication	Mark J. Saly; Jing Li; Mary Jane Heeg; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7385 - 7387
a	14.7469 ± 0.0006 Å
b	16.0986 ± 0.0006 Å
c	21.332 ± 0.0008 Å
α	73.891 ± 0.001°
β	80.423 ± 0.001°
γ	85.969 ± 0.001°
Cell volume	4796.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1688
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.22
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179362 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/59.	4325980.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325980.cif
47016	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325980 via cif-deposit CGI script.	4325980.cif