Crystallography Open Database

Information card for entry 4027784

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Structure parameters

Formula	C66 H72 O6
Calculated formula	C66 H72 O6
SMILES	c1(ccccc1)c1cc2c(OCCCC)c(OCCCC)c3cc(c4ccccc4)c4c(OCCCC)c(OCCCC)c5c(c6ccccc6)cc6c(OCCCC)c(OCCCC)c1c1c2c3c4c5c61
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	12.2923 ± 0.0015 Å
b	13.5731 ± 0.0018 Å
c	17.213 ± 0.002 Å
α	108.91 ± 0.006°
β	92.79 ± 0.006°
γ	95.513 ± 0.006°
Cell volume	2694.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2365
Residual factor for significantly intense reflections	0.1981
Weighted residual factors for significantly intense reflections	0.5105
Weighted residual factors for all reflections included in the refinement	0.5513
Goodness-of-fit parameter for all reflections included in the refinement	2.516
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	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.	4027784.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.	4027784.cif
81870	2013-04-17	cif/ Adding structures of 4027784 via cif-deposit CGI script.	4027784.cif