Crystallography Open Database

Information card for entry 4325979

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Structure parameters

Formula	C26 H44 B4 Ca2 N12 O2
Calculated formula	C26 H44 B4 Ca2 N12 O2
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	11.1854 ± 0.0006 Å
b	12.819 ± 0.0006 Å
c	13.8733 ± 0.0007 Å
α	92.26 ± 0.002°
β	102.222 ± 0.002°
γ	105.636 ± 0.002°
Cell volume	1862.33 ± 0.16 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.1384
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.2048
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4325979.cif
179362	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.	4325979.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325979.cif
47015	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325979 via cif-deposit CGI script.	4325979.cif