Crystallography Open Database

Information card for entry 7216923

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Structure parameters

Formula	C26 H24 O6
Calculated formula	C26 H24 O6
SMILES	O(C)c1c2c(c(OC)cc1)C[C@@H]([C@H](C2)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.O(C)c1c2c(c(OC)cc1)C[C@H]([C@@H](C2)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
Title of publication	Electro-organic reactions. Part 54. Quinodimethane chemistry. Part 2. Electrogeneration and reactivity of o-quinodimethanes
Authors of publication	Utley, James H. P.; Ramesh, Shalini; Salvatella, Xavier; Szunerits, Sabine; Motevalli, Majid; Nielsen, Merete F.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	2
Pages of publication	153
a	18.582 ± 0.005 Å
b	10.594 ± 0.004 Å
c	22.431 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4416 ± 3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.3221
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	0.637
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.	7216923.cif
180500	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 7/21/69.	7216923.cif
118562	2014-06-30	cif/ Adding structures of 7216923 via cif-deposit CGI script.	7216923.cif