Crystallography Open Database

Information card for entry 7246140

Preview

Coordinates	7246140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 O8
Calculated formula	C33 H24 O8
SMILES	O=C(O)c1ccc2c(c1)C(C)(c1c2ccc(C(=O)O)c1)CC1(C)c2cc(C(=O)O)ccc2c2ccc(C(=O)O)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	7.908 ± 0.0006 Å
b	9.8092 ± 0.0005 Å
c	17.5752 ± 0.0009 Å
α	86.93 ± 0.004°
β	78.372 ± 0.005°
γ	69.784 ± 0.006°
Cell volume	1252.89 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7246140.cif
280403	2023-01-18	cif/ Adding structures of 7246140, 7246141, 7246142, 7246143 via cif-deposit CGI script.	7246140.cif