Crystallography Open Database

Information card for entry 7060476

Preview

Coordinates	7060476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br N O2 S
Calculated formula	C12 H8 Br N O2 S
Title of publication	Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
Authors of publication	Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	15
Pages of publication	6640 - 6650
a	10.1458 ± 0.0005 Å
b	15.8649 ± 0.0006 Å
c	14.8141 ± 0.0007 Å
α	90°
β	102.26 ± 0.005°
γ	90°
Cell volume	2330.13 ± 0.19 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	6
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	0.0564
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
264937 (current)	2021-05-05	cif/ Updating files of 7060468, 7060469, 7060470, 7060471, 7060472, 7060473, 7060474, 7060475, 7060476, 7060477, 7060478, 7060479, 7060480 Original log message: Adding full bibliography for 7060468--7060480.cif.	7060476.cif
263197	2021-03-20	cif/ Adding structures of 7060468, 7060469, 7060470, 7060471, 7060472, 7060473, 7060474, 7060475, 7060476, 7060477, 7060478, 7060479, 7060480 via cif-deposit CGI script.	7060476.cif