Crystallography Open Database

Information card for entry 4512442

Preview

Coordinates	4512442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 S4
Calculated formula	C38 H28 S4
Title of publication	Characterization of New Rubrene Analogues with Heteroaryl Substituents
Authors of publication	Mamada, Masashi; Katagiri, Hiroshi; Sakanoue, Tomo; Tokito, Shizuo
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	442
a	9.599 ± 0.007 Å
b	13.287 ± 0.01 Å
c	25.015 ± 0.019 Å
α	90°
β	90°
γ	90°
Cell volume	3190 ± 4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179671 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24.	4512442.cif
130451	2015-02-04	cif/ Updating files of 4512440, 4512441, 4512442, 4512443, 4512444, 4512445 Original log message: Adding full bibliography for 4512440--4512445.cif.	4512442.cif
128188	2014-12-06	cif/ Adding structures of 4512440, 4512441, 4512442, 4512443, 4512444, 4512445 via cif-deposit CGI script.	4512442.cif