Crystallography Open Database

Information card for entry 7221868

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Structure parameters

Formula	C40 H30 Cd O8
Calculated formula	C40 H30 Cd O8
SMILES	C1(=[O][Cd]2(O1)([O]=C(CCC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)O2)([OH2])[OH2])CCC(=O)c1ccc2c3c1ccc1cccc(c31)cc2
Title of publication	Rational design of a pyrene based luminescent porous supramolecular framework: excimer emission and energy transfer
Authors of publication	Prasad, Komal; Haldar, Ritesh; Maji, Tapas Kumar
Journal of publication	RSC Adv.
Year of publication	2015
a	53.31 ± 0.005 Å
b	5.4433 ± 0.0005 Å
c	11.0524 ± 0.0009 Å
α	90°
β	97.6 ± 0.006°
γ	90°
Cell volume	3179 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1828
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221868.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221868.cif
153645	2015-08-25	cif/ Adding structures of 7221868, 7221869 via cif-deposit CGI script.	7221868.cif