Crystallography Open Database

Information card for entry 7060477

Preview

Coordinates	7060477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Cl2 N2 O8
Calculated formula	C32 H28 Cl2 N2 O8
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	11.5166 ± 0.0002 Å
b	12.8669 ± 0.0002 Å
c	19.7897 ± 0.0003 Å
α	90°
β	90.4671 ± 0.0016°
γ	90°
Cell volume	2932.4 ± 0.08 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
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	0.0429
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7060477.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.	7060477.cif