Crystallography Open Database

Information card for entry 7245983

Preview

Coordinates	7245983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 O3
Calculated formula	C33 H30 O3
SMILES	O(c1cc2c(cc1)c1c(c3c(c4c5c(cc(OC)cc5)CCc14)CCc1c3ccc(OC)c1)CC2)C
Title of publication	The effect of substituents and molecular aggregation on the room temperature phosphorescence of a twisted π-system.
Authors of publication	Salla, Cristian A. M.; Farias, Giliandro; Sturm, Ludmilla; Dechambenoit, Pierre; Durola, Fabien; Murat, Aydemir; de Souza, Bernardo; Bock, Harald; Monkman, Andrew P.; Bechtold, Ivan H.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2022
Journal volume	25
Journal issue	1
Pages of publication	684 - 689
a	21.3546 ± 0.0013 Å
b	8.2429 ± 0.0006 Å
c	27.6061 ± 0.0018 Å
α	90°
β	102.563 ± 0.003°
γ	90°
Cell volume	4743 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0646
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
281601 (current)	2023-03-04	cif/ Updating files of 7245983 Original log message: Adding full bibliography for 7245983.cif.	7245983.cif
279800	2022-12-08	cif/ Adding structures of 7245983 via cif-deposit CGI script.	7245983.cif