Crystallography Open Database

Information card for entry 4325978

Preview

Coordinates	4325978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 B2 Ca N6 O2
Calculated formula	C17 H30 B2 Ca N6 O2
SMILES	[Ca]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([O]1CCCC1)([O]1CCCC1)[H][BH3]
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	9.429 ± 0.0004 Å
b	14.4707 ± 0.0006 Å
c	16.7495 ± 0.0007 Å
α	90°
β	104.523 ± 0.001°
γ	90°
Cell volume	2212.35 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0528
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4325978.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325978.cif
47014	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325978 via cif-deposit CGI script.	4325978.cif