Crystallography Open Database

Information card for entry 1551450

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Structure parameters

Formula	C46 H30
Calculated formula	C46 H30
SMILES	c1(c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1
Title of publication	A transferable model for singlet-fission kinetics
Authors of publication	Shane R. Yost; Jiye Lee; Mark W. B. Wilson; Tony Wu; David P. McMahon; Rebecca R. Parkhurst; Nicholas J. Thompson; Daniel N. Congreve; Akshay Rao; Kerr Johnson; Matthew Y. Sfeir; Moungi G. Bawendi; Timothy M. Swager; Richard H. Friend; Marc A. Baldo; Troy Van Voorhis
Journal of publication	Nature Chemistry
Year of publication	2014
Journal volume	6
Pages of publication	492 - 497
a	9.5942 ± 0.0014 Å
b	27.26 ± 0.004 Å
c	12.3336 ± 0.0018 Å
α	90°
β	103.662 ± 0.004°
γ	90°
Cell volume	3134.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551450.cif
216018	2019-06-17	cif/ Adding structures of 1551450 via cif-deposit CGI script.	1551450.cif