Crystallography Open Database

Information card for entry 7224459

Preview

Coordinates	7224459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C169 H198 Cl2 O26
Calculated formula	C169 H198 Cl2 O26
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	13.23816 ± 0.00015 Å
b	35.6977 ± 0.0007 Å
c	30.7491 ± 0.0004 Å
α	90°
β	91.61 ± 0.0012°
γ	90°
Cell volume	14525.4 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for all reflections	0.1617
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	0.9319
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
185198 (current)	2016-08-07	cif/ Updating files of 7224456, 7224457, 7224458, 7224459 Original log message: Adding full bibliography for 7224456--7224459.cif.	7224459.cif
177110	2016-03-02	cif/ Adding structures of 7224456, 7224457, 7224458, 7224459 via cif-deposit CGI script.	7224459.cif