Crystallography Open Database

Information card for entry 1506941

Preview

Coordinates	1506941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H50
Calculated formula	C60 H50
SMILES	c1c2c(c3Cc4cccc(c4c3c(c2c2c(c1)c(c1Cc3cccc(c3c1c2c1ccccc1)c1ccccc1)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)(C)C
Title of publication	Synthesis and structure of a helical diindenophenanthrene with four congested phenyl substituents as a molecular spiral staircase.
Authors of publication	Dai, Weixiang; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4355 - 4357
a	20.496 ± 0.003 Å
b	10.883 ± 0.0016 Å
c	20.523 ± 0.003 Å
α	90°
β	114.23 ± 0.003°
γ	90°
Cell volume	4174.5 ± 1.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	2
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	0.1152
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176729 (current)	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.	1506941.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506941.cif
51563	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506941 via cif-deposit CGI script.	1506941.cif