Crystallography Open Database

Information card for entry 7224458

Preview

Coordinates	7224458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.54 H45.07 Cl1.07 O6
Calculated formula	C42.536 H45.072 Cl1.072 O6
Title of publication	Shaping of calix[4]arenes via double bridging of the upper rim
Authors of publication	Slavík, Petr; Eigner, Václav; Lhoták, Pavel
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4964
a	13.8543 ± 0.001 Å
b	13.8543 ± 0.001 Å
c	9.9079 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1901.7 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for all reflections	0.1459
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	0.9885
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185198 (current)	2016-08-07	cif/ Updating files of 7224456, 7224457, 7224458, 7224459 Original log message: Adding full bibliography for 7224456--7224459.cif.	7224458.cif
177110	2016-03-02	cif/ Adding structures of 7224456, 7224457, 7224458, 7224459 via cif-deposit CGI script.	7224458.cif