Crystallography Open Database

Information card for entry 7225333

Preview

Coordinates	7225333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Br3 F7 N4
Calculated formula	C27 H36 Br3 F7 N4
SMILES	C(C[NH2+]Cc1ccc(cc1)Br)N(CC[NH2+]Cc1ccc(cc1)Br)CC[NH2+]Cc1ccc(cc1)Br.[F-].[F-].[F-].[F-].[F-].[F-].[F-]
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	15.1064 ± 0.0003 Å
b	15.1064 ± 0.0003 Å
c	12.4344 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2457.41 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3
Hall space group symbol	R 3
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
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.	7225333.cif
183075	2016-05-22	cif/ Adding structures of 7225330, 7225331, 7225332, 7225333, 7225334, 7225335 via cif-deposit CGI script.	7225333.cif