Crystallography Open Database

Information card for entry 7209205

7209204 << 7209205 >> 7209206

Preview

Coordinates	7209205.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB6
Formula	C180 H262 Cl3 N120 O101
Calculated formula	C180 H180 Cl3 N120 O101
SMILES	[Cl-].[Cl-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(CN7C8N(C3)C(=O)N3C8N(C7=O)CN7C8N(C3)C(=O)N3C8N(C7=O)CN7C8N(C3)C(=O)N3C8N(CN8C9N(C3)C(=O)N(C9N(C8=O)C4)C2)C7=O)C(=O)N(C5)C16.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Identification of solid-state forms of cucurbit[6]uril for carbon dioxide capture
Authors of publication	Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	1528
a	22.1502 ± 0.0004 Å
b	22.1502 ± 0.0004 Å
c	47.2588 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	20080.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.1873
Residual factor for significantly intense reflections	0.1681
Weighted residual factors for significantly intense reflections	0.4077
Weighted residual factors for all reflections included in the refinement	0.4182
Goodness-of-fit parameter for all reflections included in the refinement	2.682
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
180423 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/92.	7209205.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209205.cif
73797	2013-02-21	cif/ Adding structures of 7209204, 7209205 via cif-deposit CGI script.	7209205.cif