Crystallography Open Database

Information card for entry 7246143

Preview

Coordinates	7246143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 Br4
Calculated formula	C29 H20 Br4
SMILES	Brc1cc2c(cc1)c1ccc(Br)cc1C2(C)CC1(C)c2cc(Br)ccc2c2ccc(Br)cc12
Title of publication	On the role of torsional dynamics in the solid-state fluorescent properties of a new bifluorene–tetracarboxylic acid and its supramolecular assemblies: a structural and TD-DFT investigation
Authors of publication	Podda, Enrico; Arca, Massimiliano; Pintus, Anna; Lippolis, Vito; Caltagirone, Claudia; Coles, Simon J.; Orton, James B.; Ennas, Guido; Picci, Giacomo; Davies, Robert P.; Aragoni, M. Carla
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	7
Pages of publication	1058 - 1066
a	8.7984 ± 0.0001 Å
b	16.7929 ± 0.0002 Å
c	16.479 ± 0.0002 Å
α	90°
β	98.082 ± 0.001°
γ	90°
Cell volume	2410.6 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0247
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281452 (current)	2023-03-04	cif/ Updating files of 7246140, 7246141, 7246142, 7246143 Original log message: Adding full bibliography for 7246140--7246143.cif.	7246143.cif
280403	2023-01-18	cif/ Adding structures of 7246140, 7246141, 7246142, 7246143 via cif-deposit CGI script.	7246143.cif