Crystallography Open Database

Information card for entry 4027785

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Structure parameters

Formula	C66 H72 O6
Calculated formula	C66 H72 O6
SMILES	c1(c(c(c(c2c1c1c(c3c2cc(c(c3)OCCCC)OCCCC)c(c(c(c1)OCCCC)OCCCC)C#Cc1ccccc1)C#Cc1ccccc1)OCCCC)OCCCC)C#Cc1ccccc1
Title of publication	Functionalized Coronenes: Synthesis, Solid Structure, and Properties
Authors of publication	Di Wu; Hua Zhang; Jinhua Liang; Haojie Ge; Chunyan Chi; Jishan Wu; Sheng Hua Liu; Jun Yin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11319 - 11324
a	19.257 ± 0.005 Å
b	34.153 ± 0.009 Å
c	18.252 ± 0.005 Å
α	90°
β	101.264 ± 0.004°
γ	90°
Cell volume	11773 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1698
Residual factor for significantly intense reflections	0.1341
Weighted residual factors for significantly intense reflections	0.3717
Weighted residual factors for all reflections included in the refinement	0.4108
Goodness-of-fit parameter for all reflections included in the refinement	1.721
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
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.	4027785.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027785.cif
178456	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 4/02/77.	4027785.cif
81871	2013-04-17	cif/ Adding structures of 4027785 via cif-deposit CGI script.	4027785.cif