Crystallography Open Database

Information card for entry 7210425

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Structure parameters

Formula	C46 H30 N2 O5
Calculated formula	C46 H30 N2 O5
SMILES	C12(c3ccc(O)cc3Oc3c2ccc(O)c3)OC(=O)c2ccccc12.n1c2ccccc2c2ccccc2c1.n1c2ccccc2c2ccccc2c1
Title of publication	Advantages of mechanochemical cocrystallisation in the solid-state chemistry of pigments: colour-tuned fluorescein cocrystals
Authors of publication	Bučar, Dejan-Krešimir; Filip, Stefan; Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	32
Pages of publication	6289
a	27.6912 ± 0.0012 Å
b	15.3574 ± 0.0009 Å
c	7.8814 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3351.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0521
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210425.cif
180435	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210425.cif
87621	2013-08-27	cif/ Adding structures of 7210421, 7210422, 7210423, 7210424, 7210425, 7210426 via cif-deposit CGI script.	7210425.cif