Crystallography Open Database

Information card for entry 7152282

Preview

Coordinates	7152282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H57 B Cl3 F2 N5 O2
Calculated formula	C48 H57 B Cl3 F2 N5 O2
SMILES	CCc1c(CC)c([nH]c1)C1=CC(c2[nH]cc(CC)c2CC)=[O][B](O1)(F)F.c1ccc2n(c3cccc4n(c5cccc6[n+](c1c2c(c56)c34)CCC)CCC)CCC.C(Cl)Cl.[Cl-]
Title of publication	Solid-state supramolecular assemblies consisting of planar charged species.
Authors of publication	Haketa, Yohei; Takayama, Mayumi; Maeda, Hiromitsu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	13
Pages of publication	2603 - 2606
a	11.092 ± 0.004 Å
b	11.957 ± 0.004 Å
c	19.33 ± 0.006 Å
α	77.243 ± 0.01°
β	82.685 ± 0.013°
γ	63.623 ± 0.012°
Cell volume	2238.8 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7152282.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152282.cif
52220	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152280, 7152281, 7152282, 7152283 via cif-deposit CGI script.	7152282.cif