Crystallography Open Database

Information card for entry 4027006

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Structure parameters

Formula	C56 H58 B2 N2
Calculated formula	C56 H58 B2 N2
SMILES	[B]1(c2c(cccc2)C=[N]1c1ccc(cc1)[N]1[B](c2c(cccc2)C=1)(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C
Title of publication	Synthesis and Photophysical Properties of Aryl-Substituted 2-Borylbenzaldimines and Their Extended π-Conjugated Congeners
Authors of publication	Benedikt Neue; Roland Fröhlich; Birgit Wibbeling; Aiko Fukazawa; Atsushi Wakamiya; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2176 - 2184
a	9.569 ± 0.002 Å
b	13.299 ± 0.003 Å
c	17.327 ± 0.004 Å
α	90°
β	102.286 ± 0.0011°
γ	90°
Cell volume	2154.5 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.1265
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4027006.cif
178449	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 4/02/70.	4027006.cif
81074	2013-04-14	cif/ Adding structures of 4027006 via cif-deposit CGI script.	4027006.cif