Crystallography Open Database

Information card for entry 7226971

Preview

Coordinates	7226971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C388 H375 N46 O112 S16
Calculated formula	C388 H327 N46 O112 S16
Title of publication	Pseudopolymorphs ‒ a variety of self-organization of para-sulphonato-calix[8]arene and phenanthroline in the solid state
Authors of publication	Leśniewska, Barbara; Coleman, Anthony W.; Tauran, Yannick; Perret, Florent; Suwińska, Kinga
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8858
a	14.8749 ± 0.0004 Å
b	20.9698 ± 0.0008 Å
c	30.2225 ± 0.0009 Å
α	97.318 ± 0.003°
β	99.924 ± 0.002°
γ	95.529 ± 0.003°
Cell volume	9142.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0978
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.246
Weighted residual factors for all reflections included in the refinement	0.2607
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
190065 (current)	2017-01-09	cif/ Updating files of 7226969, 7226970, 7226971 Original log message: Adding full bibliography for 7226969--7226971.cif.	7226971.cif
187710	2016-11-01	cif/ Adding structures of 7226969, 7226970, 7226971 via cif-deposit CGI script.	7226971.cif