Crystallography Open Database

Information card for entry 1572821

Preview

Coordinates	1572821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 B12 Br2 F3 N2 S
Calculated formula	C18 H27 B12 Br2 F3 N2 S
SMILES	S(C)(C)=[N]1B([C]2345[C]678([BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]6%102[BH]249[BH]573[BH]8%1262)[B]1(Br)Br)/N=C(\C(F)(F)F)c1ccccc1.c1ccccc1
Title of publication	N[double bond, length as m-dash]N bond cleavage in diazirines by a cyclic diborane(4) compound.
Authors of publication	Zhong, Minling; Zhang, Jie; Xie, Zuowei
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	18048 - 18051
a	10.0967 ± 0.0004 Å
b	23.8308 ± 0.001 Å
c	24.3101 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5849.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0854
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
296371 (current)	2024-12-06	cif/ Updating files of 1572821, 1572822 Original log message: Adding full bibliography for 1572821--1572822.cif.	1572821.cif
295402	2024-10-10	cif/ Adding structures of 1572821, 1572822 via cif-deposit CGI script.	1572821.cif