Crystallography Open Database

Information card for entry 7127116

Preview

Coordinates	7127116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Br3 N3
Calculated formula	C27 H26 Br3 N3
SMILES	Brc1c(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(Br)cc(Br)c1
Title of publication	Deoxygenation of nitrosoarene by N-heterocyclic carbene (NHC): an elusive Breslow-type intermediate bridging carbene and nitrene.
Authors of publication	B S, Anju; Bhattacharjee, Rameswar; Gupta, Shourya; Ahammad, Soniya; Datta, Ayan; Kundu, Subrata
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	81
Pages of publication	12166 - 12169
a	8.2431 ± 0.0005 Å
b	26.7192 ± 0.0016 Å
c	12.0799 ± 0.0008 Å
α	90°
β	100.315 ± 0.002°
γ	90°
Cell volume	2617.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
260622 (current)	2021-01-07	cif/ Updating files of 7127116 Original log message: Adding full bibliography for 7127116.cif.	7127116.cif
255636	2020-08-26	cif/ Adding structures of 7127116 via cif-deposit CGI script.	7127116.cif