Crystallography Open Database

Information card for entry 4024142

Preview

Coordinates	4024142.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	inv-CB6
Chemical name	inv-CB6
Formula	C36 H56.4 Cl N24 O21.7
Calculated formula	C36 H56.428 Cl N24 O21.714
Title of publication	Mechanism of the Conversion of Inverted CB[6] to CB[6]
Authors of publication	Simin Liu; Kimoon Kim; Lyle Isaacs
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	6840 - 6847
a	12.434 ± 0.002 Å
b	16.122 ± 0.003 Å
c	12.667 ± 0.002 Å
α	90°
β	104.923 ± 0.004°
γ	90°
Cell volume	2453.6 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1129
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024142.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024142.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024142.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024142.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	4024142.cif