Crystallography Open Database

Information card for entry 4001210

Preview

Coordinates	4001210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.5 H55.5 O3.5
Calculated formula	C57.5 H55.5 O3.5
SMILES	O=C1C=C[C@]2(C=C1)c1cc(ccc1c1c2c(c2ccc(cc2)C(C)(C)C)c2c(c1c1ccc(cc1)OC)c1c([C@@]32C=CC(=O)C=C3)cc(cc1)C(C)(C)C)C(C)(C)C.CCC(=O)CC
Title of publication	Synthesis, Helical Organization, and Fibrous Formation ofC3Symmetric Methoxy-Substituted Discotic Hexa-peri-hexabenzocoronene
Authors of publication	Feng, Xinliang; Pisula, Wojciech; Takase, Masayoshi; Dou, Xi; Enkelmann, Volker; Wagner, Manfred; Ding, Ning; Müllen, Klaus
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	9
Pages of publication	2872
a	10.707 ± 0.0005 Å
b	13.5317 ± 0.0005 Å
c	16.9215 ± 0.0006 Å
α	68.1644 ± 0.0013°
β	85.9627 ± 0.0012°
γ	84.4285 ± 0.0012°
Cell volume	2263.45 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1547
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for all reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0161
Weighted residual factors for all reflections included in the refinement	0.0161
Goodness-of-fit parameter for all reflections included in the refinement	1.1562
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001210.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001210.cif
41915	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001210 via cif-deposit CGI script.	4001210.cif