Crystallography Open Database

Information card for entry 1548600

Preview

Coordinates	1548600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 B2 N4 Se
Calculated formula	C42 H62 B2 N4 Se
SMILES	[Se]1B(=C2N(c3c(cccc3C(C)C)C(C)C)C(C)(C)CC2(C)C)(C#N)B1(=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(C)CC1(C)C)C#N
Title of publication	Closely related yet different: a borylene and its dimer are non-interconvertible but connected through reactivity.
Authors of publication	Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian D.; Kupfer, Thomas; Böhnke, Julian; Braunschweig, Holger
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	8
Pages of publication	2252 - 2260
a	17.8352 ± 0.0015 Å
b	16.7797 ± 0.0016 Å
c	28.365 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8488.8 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228676 (current)	2019-11-17	cif/ Updating files of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 Original log message: Adding full bibliography for 1548594--1548603.cif.	1548600.cif
204733	2018-01-05	cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script.	1548600.cif