Crystallography Open Database

Information card for entry 4028780

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Structure parameters

Formula	C31 H38 B N O
Calculated formula	C31 H38 B N O
SMILES	[B]1([N](=C(c2c1cccc2)C(=O)C(C)(C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Modification and Unexpected Reactivity of 2-Borylbenzaldimines: Acylated and Silylated Derivatives as Well as Dimeric Compounds
Authors of publication	Benedikt Neue; Atsushi Wakamiya; Roland Fröhlich; Birgit Wibbeling; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11747 - 11755
a	8.8585 ± 0.0002 Å
b	31.3626 ± 0.0008 Å
c	9.4406 ± 0.0003 Å
α	90°
β	95.78 ± 0.003°
γ	90°
Cell volume	2609.51 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028780.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028780.cif
95557	2014-01-28	cif/ Adding structures of 4028780 via cif-deposit CGI script.	4028780.cif