Crystallography Open Database

Information card for entry 1517990

Preview

Coordinates	1517990.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60_in_[4]CA
Formula	C197.82 H137.82 Cl5.46
Calculated formula	C197.819 H137.819 Cl5.4585
Title of publication	Molecular recognition in curved π-systems: effects of π-lengthening of tubular molecules on thermodynamics and structures
Authors of publication	Matsuno, Taisuke; Sato, Sota; Iizuka, Ryosuke; Isobe, Hiroyuki
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	909
a	53.108 ± 0.011 Å
b	21.244 ± 0.004 Å
c	26.197 ± 0.005 Å
α	90°
β	98.53 ± 0.03°
γ	90°
Cell volume	29229 ± 10 Å³
Cell temperature	95 ± 0.2 K
Ambient diffraction temperature	95 ± 0.2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1605
Residual factor for significantly intense reflections	0.142
Weighted residual factors for significantly intense reflections	0.3558
Weighted residual factors for all reflections included in the refinement	0.3849
Goodness-of-fit parameter for all reflections included in the refinement	1.5
Diffraction radiation wavelength	0.96 Å
Diffraction radiation type	synchrotron
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.	1517990.cif
130958	2015-02-04	cif/ Updating files of 1517990 Original log message: Adding full bibliography for 1517990.cif.	1517990.cif
125335	2014-10-15	cif/ Adding structures of 1517990 via cif-deposit CGI script.	1517990.cif