Crystallography Open Database

Information card for entry 1532492

Preview

Coordinates	1532492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 B2 N2 O2
Calculated formula	C31 H36 B2 N2 O2
SMILES	[B]12(CC([B](C3=[N]1C(CO3)(C)C)(C1=[N]2C(CO1)(C)C)c1ccccc1)c1ccc(C)cc1)c1ccccc1
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	9.498 ± 0.002 Å
b	9.09 ± 0.002 Å
c	30.647 ± 0.007 Å
α	90°
β	94.119 ± 0.003°
γ	90°
Cell volume	2639.1 ± 1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0938
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1532492.cif
158262	2015-09-24	cif/ Adding structures of 1532490, 1532491, 1532492, 1532493, 1532494 via cif-deposit CGI script.	1532492.cif