Crystallography Open Database

Information card for entry 7060994

Preview

Coordinates	7060994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 F2 N2 S2
Calculated formula	C28 H22 F2 N2 S2
SMILES	Fc1cc(c2c(CC)sc(c3ccccc3)n2)c(cc1F)c1c(CC)sc(c2ccccc2)n1
Title of publication	Rational design of photochromic diarylbenzene with both high photoreactivity and fast thermal back reactivity
Authors of publication	Maegawa, Rikuto; Kitagawa, Daichi; Hamatani, Shota; Kobatake, Seiya
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	40
Pages of publication	18969 - 18975
a	7.8394 ± 0.0001 Å
b	12.4027 ± 0.0005 Å
c	12.7386 ± 0.0006 Å
α	74.717 ± 0.004°
β	83.855 ± 0.002°
γ	89.388 ± 0.002°
Cell volume	1187.71 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270489 (current)	2021-11-06	cif/ Updating files of 7060994, 7060995 Original log message: Adding full bibliography for 7060994--7060995.cif.	7060994.cif
269454	2021-10-03	cif/ Adding structures of 7060994, 7060995 via cif-deposit CGI script.	7060994.cif