Crystallography Open Database

Information card for entry 2022712

2022711 << 2022712 >> 2022713

Preview

Coordinates	2022712.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,11-Bis(4-<i>tert</i>-butylphenyl)-6,12-diphenylnaphthacene
Formula	C50 H44
Calculated formula	C50 H44
SMILES	c1ccc2c(c1)c(c1c(c2c2ccc(cc2)C(C)(C)C)c(c2c(c1c1ccc(cc1)C(C)(C)C)cccc2)c1ccccc1)c1ccccc1
Title of publication	Two new cases of polymorphism in diagonally substituted rubrene derivatives.
Authors of publication	Clapham, Margaret L.; Douglas, Christopher J.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	406 - 409
a	23.527 ± 0.003 Å
b	9.0277 ± 0.001 Å
c	17.764 ± 0.002 Å
α	90°
β	95.928 ± 0.004°
γ	90°
Cell volume	3752.8 ± 0.8 Å³
Cell temperature	292 ± 1 K
Ambient diffraction temperature	292 ± 1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1913
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
283577 (current)	2023-05-06	cif/ Updating files of 2022709, 2022710, 2022711, 2022712 Original log message: Adding full bibliography for 2022709--2022712.cif.	2022712.cif
282399	2023-04-05	cif/ hkl/ Adding structures of 2022709, 2022710, 2022711, 2022712 via cif-deposit CGI script.	2022712.cif