Crystallography Open Database

Information card for entry 1532494

Preview

Coordinates	1532494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 B2 N2 O2
Calculated formula	C32 H39 B2 N2 O2
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	8.8862 ± 0.0004 Å
b	21.985 ± 0.0011 Å
c	14.0495 ± 0.0007 Å
α	90°
β	96.2349 ± 0.0019°
γ	90°
Cell volume	2728.5 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.095
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	1532494.cif
158262	2015-09-24	cif/ Adding structures of 1532490, 1532491, 1532492, 1532493, 1532494 via cif-deposit CGI script.	1532494.cif