Crystallography Open Database

Information card for entry 7711278

Preview

Coordinates	7711278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DMWMS_2v2_340_B20
Formula	C385 H404 B15.5 Cl0.5 Co8 F62 N76 O33
Calculated formula	C352 H272 B12.5 Cl0.5 Co8 F50 N76
Title of publication	Disentangling contributions to guest binding inside a coordination cage host: analysis of a set of isomeric guests with differing polarities
Authors of publication	Mozaceanu, Cristina; Solea, Atena B.; Taylor, Christopher; Sudittapong, Burin; Ward, Michael D.
Journal of publication	Dalton Transactions
Year of publication	2022
a	32.92731 ± 0.00007 Å
b	30.26746 ± 0.00006 Å
c	39.97143 ± 0.00008 Å
α	90°
β	96.2059 ± 0.00017°
γ	90°
Cell volume	39603.1 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277970 (current)	2022-09-19	cif/ Adding structures of 7711278, 7711279, 7711280 via cif-deposit CGI script.	7711278.cif