Crystallography Open Database

Information card for entry 1505866

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Structure parameters

Formula	C57 H48 Si3
Calculated formula	C57 H48 Si3
SMILES	[Si](C#Cc1ccc(c2c(c3c4c5c6c(c7c(c8c6c(c(C#C[Si](C)(C)C)cc8)c6c5c(c5c4cc(C#C[Si](C)(C)C)cc5)ccc6)cccc7)c3)cccc2)cc1)(C)(C)C
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	13.9598 ± 0.0005 Å
b	25.6067 ± 0.0008 Å
c	14.3176 ± 0.0005 Å
α	90°
β	114.59 ± 0.0013°
γ	90°
Cell volume	4653.9 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
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	0.0629
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for all reflections	0.0725
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1505866.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.	1505866.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505866.cif
47804	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505866 via cif-deposit CGI script.	1505866.cif