Crystallography Open Database

Information card for entry 7700504

Preview

Coordinates	7700504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H80 Cl6 Mo2 N24 O37
Calculated formula	C36 H72 Cl6 Mo2 N24 O37
Title of publication	A hydrogen-bonded assembly of cucurbit[6]uril and [MoO<sub>2</sub>Cl<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] with catalytic efficacy for the one-pot conversion of olefins to alkoxy products.
Authors of publication	Nogueira, Lucie S.; Antunes, Margarida M.; Gomes, Ana C.; Cunha-Silva, Luís; Pillinger, Martyn; Lopes, André D; Valente, Anabela A.; Gonçalves, Isabel S
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	30
Pages of publication	11508 - 11519
a	11.5039 ± 0.0011 Å
b	11.9145 ± 0.001 Å
c	14.6279 ± 0.0013 Å
α	74.687 ± 0.004°
β	68.753 ± 0.004°
γ	87.232 ± 0.004°
Cell volume	1799.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0326
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224338 (current)	2019-11-08	cif/ Updating files of 7700504 Original log message: Adding full bibliography for 7700504.cif.	7700504.cif
216966	2019-07-12	cif/ Adding structures of 7700504 via cif-deposit CGI script.	7700504.cif