Crystallography Open Database

Information card for entry 7110615

Preview

Coordinates	7110615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H13 N
Calculated formula	C79 H13 N
SMILES	c12c3c4c5c6c7c4c4c8c9c%10c%11c%12c%13c%14c%15c%16c%12c%12c%11c%11c%17c(c7c%11c4%10)c4c7c%10c(c%11c%18c(c2c5%11)c2c5c%11c%18c%10c%10c%11c(c%16c%11c%10c7c%17c%12%11)c%15c5c5c2c1c(c38)c(c9%13)c%145)c64.N12c3ccccc3C(c3c1cccc3)c1c2cccc1
Title of publication	Solid state organisation of C60 by inclusion crystallisation with triptycenes†
Authors of publication	Marc Veen, E.; Feringa, Ben L.; Postma, Peter M.; Jonkman, Harry T.; Spek, Anthony L.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1709
a	13.4643 ± 0.0011 Å
b	13.4643 ± 0.0011 Å
c	12.6983 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	1993.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.108
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2438
Weighted residual factors for all reflections included in the refinement	0.2717
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110615.cif
95510	2014-01-28	cif/ Adding structures of 7110614, 7110615 via cif-deposit CGI script.	7110615.cif