Crystallography Open Database

Information card for entry 4027017

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Structure parameters

Formula	C13 H13 B F4 O
Calculated formula	C13 H13 B F4 O
SMILES	[o+]1c(cc(cc1C)c1ccccc1)C.[B](F)(F)(F)[F-]
Title of publication	Orientation of Pyrylium Guests in Cucurbituril Hosts
Authors of publication	Arumugam Thangavel; Chariklia Sotiriou-Leventis; Richard Dawes; Nicholas Leventis
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2263 - 2271
a	10.8115 ± 0.0015 Å
b	8.1263 ± 0.0011 Å
c	15.801 ± 0.003 Å
α	90°
β	116.867 ± 0.002°
γ	90°
Cell volume	1238.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027017.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027017.cif
81085	2013-04-14	cif/ Adding structures of 4027017 via cif-deposit CGI script.	4027017.cif