Crystallography Open Database

Information card for entry 7246141

Preview

Coordinates	7246141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 Cd2 O11
Calculated formula	C33 H26 Cd2 O11
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	27.4335 ± 0.0007 Å
b	18.9368 ± 0.0006 Å
c	12.766 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6632 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7246141.cif
280403	2023-01-18	cif/ Adding structures of 7246140, 7246141, 7246142, 7246143 via cif-deposit CGI script.	7246141.cif