Crystallography Open Database

Information card for entry 1558992

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Structure parameters

Formula	C22 H32 B N O4
Calculated formula	C22 H32 B N O4
SMILES	O1c2cc(ccc2O[B]21Oc1c(O2)cc(cc1)C(C)(C)C)C(C)(C)C.[NH2+](C)C
Title of publication	Synthesis and Crystal Structure Determination of a Dimeric Complex of Dimethylammoniumbis(<i>p-tert</i>-butylcatecholato) borate
Authors of publication	TOMBUL, Mustafa; BIYIKOGLU, Mutluhan; BULUT, Adnan; GÜVEN, Kutalmis; ISILAR, Özer
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	27 - 29
a	11.929 ± 0.007 Å
b	16.833 ± 0.006 Å
c	11.259 ± 0.011 Å
α	93.75 ± 0.05°
β	91 ± 0.07°
γ	100.37 ± 0.04°
Cell volume	2218 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3117
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.2738
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558992.cif
258166	2020-10-06	cif/ Updating files of 1558992 Original log message: Adding full bibliography for 1558992.cif.	1558992.cif
256192	2020-09-06	cif/ Adding structures of 1558992 via cif-deposit CGI script.	1558992.cif