Crystallography Open Database

Information card for entry 1550660

Preview

Coordinates	1550660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Br1.25 Cl0.75 N2 O2
Calculated formula	C32 H26 Br1.236 Cl0.764 N2 O2
SMILES	Brc1c(O)cc(O)c(Br)c1.n1ccc(cc1)/C=C/c1ccccc1.n1ccc(cc1)/C=C/c1ccccc1
Title of publication	Regioselective photoreactions within a series of mixed co-crystals containing isosteric dihalogenated resorcinols with 4-stilbazole.
Authors of publication	Grobelny, Anna L.; Rath, Nigam P.; Groeneman, Ryan H.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2019
Journal volume	18
Journal issue	5
Pages of publication	989 - 992
a	10.912 ± 0.0017 Å
b	10.9997 ± 0.0017 Å
c	11.6021 ± 0.0018 Å
α	91.68 ± 0.008°
β	97.459 ± 0.008°
γ	91.733 ± 0.008°
Cell volume	1379.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1539
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225319 (current)	2019-11-08	cif/ Updating files of 1550660, 1550661, 1550662, 1550663 Original log message: Adding full bibliography for 1550660--1550663.cif.	1550660.cif
213899	2019-02-28	cif/ Adding structures of 1550660, 1550661, 1550662, 1550663 via cif-deposit CGI script.	1550660.cif