Crystallography Open Database

Information card for entry 1532493

Preview

Coordinates	1532493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 B2 Br N2 O2
Calculated formula	C30 H33 B2 Br N2 O2
SMILES	[B]12(c3ccccc3)CC([B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(CO1)(C)C)c1ccccc1)c1ccc(Br)cc1
Title of publication	Reversible [4 + 2] cycloaddition reaction of 1,3,2,5-diazadiborinine with ethylene
Authors of publication	Wu, Di; Ganguly, Rakesh; Li, Yongxin; Hoo, Sin Ni; Hirao, Hajime; Kinjo, Rei
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7150
a	9.5066 ± 0.0006 Å
b	9.248 ± 0.0005 Å
c	30.632 ± 0.002 Å
α	90°
β	94.399 ± 0.003°
γ	90°
Cell volume	2685.1 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
170968 (current)	2015-12-09	cif/ Updating files of 1532490, 1532491, 1532492, 1532493, 1532494 Original log message: Adding full bibliography for 1532490--1532494.cif.	1532493.cif
158262	2015-09-24	cif/ Adding structures of 1532490, 1532491, 1532492, 1532493, 1532494 via cif-deposit CGI script.	1532493.cif