Crystallography Open Database

Information card for entry 4027008

Preview

Coordinates	4027008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H37 B Cl2 N2 O
Calculated formula	C36 H37 B Cl2 N2 O
SMILES	[n]12c(c3ccccc3[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[nH]c1cccc3cccc2c13.C(Cl)Cl.O
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	9.2141 ± 0.0002 Å
b	11.7224 ± 0.0003 Å
c	14.3987 ± 0.0004 Å
α	90.686 ± 0.001°
β	101.238 ± 0.001°
γ	92.383 ± 0.001°
Cell volume	1523.76 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.1909
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
178449 (current)	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.	4027008.cif
81076	2013-04-14	cif/ Adding structures of 4027008 via cif-deposit CGI script.	4027008.cif