Crystallography Open Database

Information card for entry 4028776

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Structure parameters

Formula	C34 H38 B N O2
Calculated formula	C34 H38 B N O2
SMILES	[B]1([N](=Cc2c1cccc2)Cc1c(OC)cc(OC)cc1)(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	11.0791 ± 0.0002 Å
b	11.447 ± 0.0002 Å
c	12.2458 ± 0.0002 Å
α	100.964 ± 0.001°
β	112.053 ± 0.001°
γ	92.043 ± 0.001°
Cell volume	1403.33 ± 0.04 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	0.0596
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4028776.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.	4028776.cif
95551	2014-01-28	cif/ Adding structures of 4028776 via cif-deposit CGI script.	4028776.cif