Crystallography Open Database

Information card for entry 7052127

Preview

Coordinates	7052127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H93.5 Cl3 N4.5 O16 S4
Calculated formula	C90 H93.5 Cl3 N4.5 O16 S4
Title of publication	Dansylated resorcinarenes
Authors of publication	Ngong Kodiah Beyeh; Jukka Aumanen; Antti Åhman; Minna Luostarinen; Heidi Mansikkamäki; Maija Nissinen; Jouko Korppi-Tommola; Kari Rissanen
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	3
Pages of publication	370
a	16.2474 ± 0.0007 Å
b	16.2674 ± 0.0007 Å
c	20.5931 ± 0.0007 Å
α	83.54 ± 0.003°
β	76.736 ± 0.003°
γ	71.072 ± 0.002°
Cell volume	5006.9 ± 0.4 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2545
Residual factor for significantly intense reflections	0.1274
Weighted residual factors for significantly intense reflections	0.3377
Weighted residual factors for all reflections included in the refinement	0.3917
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052127.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052127.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052127.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052127.cif