Crystallography Open Database

Information card for entry 1548598

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Structure parameters

Formula	C37 H49 B N2 O Se2
Calculated formula	C37 H49 B N2 O Se2
SMILES	[Se](c1ccccc1)[B]([Se]c1ccccc1)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.O1CCCC1
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	10.784 ± 0.004 Å
b	16.852 ± 0.005 Å
c	19.026 ± 0.006 Å
α	90°
β	91.03 ± 0.03°
γ	90°
Cell volume	3457 ± 2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.1634
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548598.cif
228676	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.	1548598.cif
204733	2018-01-05	cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script.	1548598.cif