Crystallography Open Database

Information card for entry 1564320

Preview

Coordinates	1564320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 N2 O2 S
Calculated formula	C36 H24 N2 O2 S
SMILES	O=S(=O)(c1ccc(n2c3ccccc3c3ccccc23)cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
Title of publication	Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state.
Authors of publication	Xu, Zhen; Climent, Clàudia; Brown, Christopher M.; Hean, Duane; Bardeen, Christopher J.; Casanova, David; Wolf, Michael O.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	1
Pages of publication	188 - 195
a	28.655 ± 0.005 Å
b	5.5039 ± 0.0011 Å
c	20.506 ± 0.004 Å
α	90°
β	128.655 ± 0.005°
γ	90°
Cell volume	2525.6 ± 0.9 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
267936 (current)	2021-08-04	cif/ Adding structures of 1564319, 1564320 via cif-deposit CGI script.	1564320.cif