Crystallography Open Database

Information card for entry 4337166

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Structure parameters

Formula	C12 H44 B4 Ca N2 O2
Calculated formula	C12 H44 B4 Ca N2 O2
SMILES	[Ca]123456([H][BH]([H]1)[N]([BH]([H]2)[H]3)(C)C)([H][BH]([H]6)[N]([BH]([H]4)[H]5)(C)C)([O](CC)CC)[O](CC)CC
Title of publication	Synthesis and characterization of calcium n,n-dimethylaminodiboranates as possible chemical vapor deposition precursors.
Authors of publication	Dunbar, Andrew C.; Girolami, Gregory S.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	888 - 896
a	19.88 ± 0.002 Å
b	8.5182 ± 0.001 Å
c	15.1491 ± 0.0016 Å
α	90°
β	112.735 ± 0.007°
γ	90°
Cell volume	2366.1 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337166.cif
179474	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337166.cif
106193	2014-03-15	cif/ Adding structures of 4337166, 4337167, 4337168, 4337169, 4337170, 4337171 via cif-deposit CGI script.	4337166.cif