Crystallography Open Database

Information card for entry 4027783

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Structure parameters

Formula	C69 H77 O9
Calculated formula	C69 H77 O9
SMILES	c1(cc2c3c4c1c(c(c1c4c4c(cc1c1ccc(cc1)OC)c(c(c1c4c3c(c(c1)c1ccc(cc1)OC)c(c2OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)c1ccc(cc1)OC
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	42.1835 ± 0.0012 Å
b	8.6921 ± 0.0002 Å
c	31.6239 ± 0.0008 Å
α	90°
β	99 ± 0.002°
γ	90°
Cell volume	11452.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1293
Residual factor for significantly intense reflections	0.1139
Weighted residual factors for significantly intense reflections	0.3468
Weighted residual factors for all reflections included in the refinement	0.3612
Goodness-of-fit parameter for all reflections included in the refinement	1.684
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.	4027783.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.	4027783.cif
81869	2013-04-17	cif/ Adding structures of 4027783 via cif-deposit CGI script.	4027783.cif