Crystallography Open Database

Information card for entry 4506998

Preview

Coordinates	4506998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H40 N2 O4 S2
Calculated formula	C62 H40 N2 O4 S2
Title of publication	Host‒Guest Complexes of Pentiptycene Receptors Display Edge-to-Face Interaction
Authors of publication	Mosca, Lorenzo; Koutník, Petr; Lynch, Vincent M.; Zyryanov, Grigory V.; Esipenko, Nina A.; Anzenbacher, Pavel
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6104
a	11.9483 ± 0.0003 Å
b	13.1865 ± 0.0003 Å
c	17.0077 ± 0.0004 Å
α	110.779 ± 0.001°
β	101.548 ± 0.001°
γ	102.815 ± 0.002°
Cell volume	2325.86 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1376
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506998.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506998.cif
71920	2013-01-21	cif/ Adding structures of 4506996, 4506997, 4506998 via cif-deposit CGI script.	4506998.cif