Crystallography Open Database

Information card for entry 1508129

Preview

Coordinates	1508129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H126
Calculated formula	C98 H126
Title of publication	Synthesis of polyynes to model the sp-carbon allotrope carbyne.
Authors of publication	Chalifoux, Wesley A.; Tykwinski, Rik R.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	11
Pages of publication	967 - 971
a	10.5799 ± 0.001 Å
b	10.7732 ± 0.001 Å
c	19.6616 ± 0.0018 Å
α	84.7319 ± 0.0014°
β	75.3405 ± 0.0014°
γ	87.4321 ± 0.0014°
Cell volume	2158.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	1508129.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508129.cif
62675	2012-07-09	cif/ Adding structures of 1508129 via cif-deposit CGI script.	1508129.cif