Crystallography Open Database

Information card for entry 7215469

Preview

Coordinates	7215469.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(4-nitrophenyl)urea with tetramethylammonium fluoride
Formula	C30 H32 F N9 O10
Calculated formula	C30 H32 F N9 O10
Title of publication	Systematic experimental charge density analysis of anion receptor complexes.
Authors of publication	Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	10943 - 10958
a	35.929 ± 0.006 Å
b	7.0153 ± 0.0011 Å
c	12.624 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3181.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections included in the refinement	2.067
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180485 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/54.	7215469.cif
124930	2014-10-06	cif/ Updating files of 7215467, 7215468, 7215469, 7215470, 7215471 Original log message: Adding full bibliography for 7215467--7215471.cif.	7215469.cif
112072	2014-04-29	cif/ Adding structures of 7215467, 7215468, 7215469, 7215470, 7215471 via cif-deposit CGI script.	7215469.cif