Crystallography Open Database

Information card for entry 7221708

Preview

Coordinates	7221708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H102 N2 O27
Calculated formula	C58 H102 N2 O27
Title of publication	Exocyclic self-assembly behaviors of carboxylic acid and lariat ether macrocyclic hosts: regulation by pendent arm
Authors of publication	Gong, Shuling; Guo, Rong; Wang, Wei; Yang, Weiping; Chen, Yuanyin
Journal of publication	RSC Adv.
Year of publication	2015
a	12.9024 ± 0.0013 Å
b	12.9804 ± 0.0016 Å
c	31.537 ± 0.004 Å
α	82.392 ± 0.004°
β	85.834 ± 0.004°
γ	68.262 ± 0.004°
Cell volume	4861.4 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.217
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7221706
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7221708.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221708.cif
152679	2015-08-01	cif/ Adding structures of 7221700, 7221701, 7221702, 7221703, 7221704, 7221705, 7221706, 7221707, 7221708 via cif-deposit CGI script.	7221708.cif