Crystallography Open Database

Information card for entry 1505867

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Structure parameters

Formula	C50 H40
Calculated formula	C50 H40
SMILES	c12c(c3c(c4c1c1c(c5c4ccc(C(C)(C)C)c5)cccc1c1c2cccc1)c1c(c2c3cccc2)cccc1)c1ccc(C(C)(C)C)cc1
Title of publication	Hexa-peri-hexabenzocoronenes by efficient oxidative cyclodehydrogenation: the role of the oligophenylene precursors.
Authors of publication	Feng, Xinliang; Wu, Jishan; Enkelmann, Volk; Müllen, Klaus
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1145 - 1148
a	12.1176 ± 0.0005 Å
b	15.0945 ± 0.0006 Å
c	18.9522 ± 0.0006 Å
α	90°
β	99.5309 ± 0.0012°
γ	90°
Cell volume	3418.7 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for all reflections	0.0572
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.1498
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505867.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505867.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505867.cif
47805	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505867 via cif-deposit CGI script.	1505867.cif