Crystallography Open Database

Information card for entry 1512093

1512092 << 1512093 >> 1512094

Preview

Coordinates	1512093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H62 N4 Ni0.5 O5 S
Calculated formula	C112 H62 N4 Ni0.5 O5 S
Title of publication	Expansion of Orifices of Open C60 Derivatives and Formation of an Open C59S Derivative by Reaction with Sulfur.
Authors of publication	Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Sasamori, Takahiro; Murata, Yasujiro
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2750 - 2753
a	17.1633 ± 0.0015 Å
b	14.5957 ± 0.0013 Å
c	31.045 ± 0.003 Å
α	90°
β	103.967 ± 0.002°
γ	90°
Cell volume	7547.2 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512093.cif
87223	2013-07-14	cif/ Adding structures of 1512093 via cif-deposit CGI script.	1512093.cif