Crystallography Open Database

Information card for entry 7056363

Preview

Coordinates	7056363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H76 Ca2 Cl4 N16 O18
Calculated formula	C44 H76 Ca2 Cl4 N16 O18
Title of publication	Helianthus-like Cucurbit[4]uril and Cucurbit[5]uril analogues
Authors of publication	Wu, Yufan; Xu, Lixi; Shen, Yenan; Wang, Yang; Wang, Qiaochun
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	15
Pages of publication	6991 - 6994
a	12.666 ± 0.001 Å
b	20.7418 ± 0.0016 Å
c	11.672 ± 0.0009 Å
α	90°
β	111.646 ± 0.001°
γ	90°
Cell volume	2850.2 ± 0.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056363.cif
198110	2017-06-23	cif/ Adding structures of 7056362, 7056363 via cif-deposit CGI script.	7056363.cif