Crystallography Open Database

Information card for entry 7215470

Preview

Coordinates	7215470.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(3-nitrophenyl)urea with tetramethylammonium chloride
Formula	C17 H22 Cl N5 O5
Calculated formula	C17 H22 Cl N5 O5
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	6.8211 ± 0.0005 Å
b	14.4139 ± 0.0011 Å
c	19.7918 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1945.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.4859 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.	7215470.cif
124930	2014-10-06	cif/ Updating files of 7215467, 7215468, 7215469, 7215470, 7215471 Original log message: Adding full bibliography for 7215467--7215471.cif.	7215470.cif
112072	2014-04-29	cif/ Adding structures of 7215467, 7215468, 7215469, 7215470, 7215471 via cif-deposit CGI script.	7215470.cif