Crystallography Open Database

Information card for entry 7057696

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Structure parameters

Formula	C47 H52 O4
Calculated formula	C47 H52 O4
Title of publication	meta-Bridged calix[4]arenes with the methylene moiety possessing in/out stereochemistry of substituents
Authors of publication	Slavík, P.; Eigner, V.; Lhoták, P.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	20
Pages of publication	16646
a	40.2679 ± 0.0007 Å
b	40.2679 ± 0.0007 Å
c	13.0215 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	18285.6 ± 0.5 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections	0.1373
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.9828
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7057696.cif
230354	2019-11-17	cif/ Updating files of 7057693, 7057694, 7057695, 7057696, 7057697 Original log message: Adding full bibliography for 7057693--7057697.cif.	7057696.cif
210378	2018-09-04	cif/ Adding structures of 7057693, 7057694, 7057695, 7057696, 7057697 via cif-deposit CGI script.	7057696.cif