Crystallography Open Database

Information card for entry 4029445

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Structure parameters

Formula	C24 H18 O2
Calculated formula	C24 H18 O2
SMILES	O(c1cc2c(cc1)ccc1c3ccc4ccc(OC)cc4c3ccc21)C
Title of publication	Synthesis of methoxy-substituted picenes: substitution position effect on their electronic and single-crystal structures.
Authors of publication	Mori, Hiroki; Chen, Xi-Chao; Chang, Ning-Hui; Hamao, Shino; Kubozono, Yoshihiro; Nakajima, Kiyohiko; Nishihara, Yasushi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	4973 - 4983
a	6.993 ± 0.003 Å
b	8.884 ± 0.004 Å
c	26.801 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1665 ± 1.1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029445.cif
178473	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029445.cif
119211	2014-07-05	cif/ Updating files of 4029445, 4029446, 4029447 Original log message: Adding full bibliography for 4029445--4029447.cif.	4029445.cif
113761	2014-05-14	cif/ Adding structures of 4029445 via cif-deposit CGI script.	4029445.cif