Crystallography Open Database

Information card for entry 4023337

Preview

Coordinates	4023337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H42
Calculated formula	C60 H42
Title of publication	Conformational Isomers from Rotation of Diacetylenic Bond in an Ethynylpyrene-Substituted Molecular Hinge
Authors of publication	Sethuraman Sankararaman; Gandikota Venkataramana; Babu Varghese
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	2404 - 2407
a	18.431 ± 0.002 Å
b	11.8956 ± 0.0014 Å
c	19.474 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4269.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.4286
Weighted residual factors for all reflections included in the refinement	0.4362
Goodness-of-fit parameter for all reflections included in the refinement	1.363
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178412 (current)	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 4/02/33.	4023337.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023337.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023337.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023337.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023337.cif