Crystallography Open Database

Information card for entry 4107959

Preview

Coordinates	4107959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB6 hydrate
Chemical name	CB6 hydrate
Formula	C34 H60 Cl2 N24 O23
Calculated formula	C34 H36 N24 O12
SMILES	N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=O
Title of publication	Cucurbit[n]uril Formation Proceeds by Step-Growth Cyclo-oligomerization
Authors of publication	Wei-Hao Huang; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8446 - 8454
a	24.119 ± 0.002 Å
b	12.8676 ± 0.0013 Å
c	31.795 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9867.7 ± 1.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107959.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107959.cif
56286	2012-05-10	cif/ Adding structures of 4107959 via cif-deposit CGI script.	4107959.cif