Crystallography Open Database

Information card for entry 7056362

Preview

Coordinates	7056362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H88 Ca2 Cl4 N20 O21
Calculated formula	C55 H70 Ca2 Cl4 N20 O21
SMILES	[Ca]12345([Cl][Ca]6789([O]=C%10N%11C%12N%13C(=[O]1)N1C(N%10CN%10C%14N(C(=[O]5)N5CN%15C(=[O]4)N4CN%16C(=[O]3)N3CN%17C(=[O]2)N(C%13)C2N(C%11)C(=[O]6)N(C%17C62CCCC6)CN2C(=[O]7)N(C%16C6(C32)CCCC6)CN2C(=[O]8)N(C%15C3(C42)CCCC3)CN(C%10=[O]9)C5C2%14CCCC2)C1)C1%12CCCC1)[OH2])[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O
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	15.086 ± 0.004 Å
b	17.048 ± 0.004 Å
c	17.876 ± 0.008 Å
α	103.16 ± 0.005°
β	110.463 ± 0.006°
γ	107.684 ± 0.004°
Cell volume	3806 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1471
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.3621
Weighted residual factors for all reflections included in the refinement	0.3927
Goodness-of-fit parameter for all reflections included in the refinement	1.483
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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)	7056362.cif
198110	2017-06-23	cif/ Adding structures of 7056362, 7056363 via cif-deposit CGI script.	7056362.cif