Crystallography Open Database

Information card for entry 7216181

Preview

Coordinates	7216181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21.57 N3 O9.28
Calculated formula	C18 H21 N3 O9
Title of publication	Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids
Authors of publication	Karmakar, Anirban; Oliver, Clive L.; Platero-Prats, Ana E.; Laurila, Elina; Öhrström, Lars
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8243
a	18.3488 ± 0.0005 Å
b	18.3488 ± 0.0005 Å
c	11.1379 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	3247.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.25
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180492 (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 7/21/61.	7216181.cif
123393	2014-09-08	cif/ Updating files of 7216177, 7216178, 7216179, 7216180, 7216181 Original log message: Adding full bibliography for 7216177--7216181.cif.	7216181.cif
114586	2014-05-28	cif/ Adding structures of 7216177, 7216178, 7216179, 7216180, 7216181 via cif-deposit CGI script.	7216181.cif