Crystallography Open Database

Information card for entry 7225334

Preview

Coordinates	7225334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H116 Br6 N12 O24 S3
Calculated formula	C57 H79 Br6 N9 O21 S3
Title of publication	Influence of the cavity dimension on encapsulation of halides within the capsular assembly and side-cleft recognition of a sulfate‒water cluster assisted by polyammonium tripodal receptors
Authors of publication	Manna, Utsab; Nayak, Biswajit; Hoque, Md. Najbul; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	5036
a	15.3545 ± 0.0017 Å
b	15.5993 ± 0.0018 Å
c	21.362 ± 0.002 Å
α	83.354 ± 0.006°
β	72.763 ± 0.006°
γ	62.704 ± 0.006°
Cell volume	4341.4 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2168
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.254
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
185192 (current)	2016-08-07	cif/ Updating files of 7225330, 7225331, 7225332, 7225333, 7225334, 7225335 Original log message: Adding full bibliography for 7225330--7225335.cif.	7225334.cif
183075	2016-05-22	cif/ Adding structures of 7225330, 7225331, 7225332, 7225333, 7225334, 7225335 via cif-deposit CGI script.	7225334.cif