Crystallography Open Database

Information card for entry 7227673

Preview

Coordinates	7227673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H43 N3 O14
Calculated formula	C24 H43 N3 O14
SMILES	O=C(NCCCCC(=O)O)c1cc(cc(c1)C(=O)NCCCCC(=O)O)C(=O)NCCCCC(=O)O.O.O.O.O.O
Title of publication	Benzene-1,3,5-tricarboxamide n-alkyl ester and carboxylic acid derivatives: tuneable structural, morphological and thermal properties
Authors of publication	Lynes, Amy D.; Hawes, Chris S.; Ward, Edward N.; Haffner, Benjamin; Möbius, Matthias E.; Byrne, Kevin; Schmitt, Wolfgang; Pal, Robert; Gunnlaugsson, Thorfinnur
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	1427
a	24.6517 ± 0.0013 Å
b	4.7182 ± 0.0003 Å
c	25.6558 ± 0.0012 Å
α	90°
β	96.827 ± 0.004°
γ	90°
Cell volume	2962.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195020 (current)	2017-04-05	cif/ Updating files of 7227672, 7227673, 7227674, 7227675 Original log message: Adding full bibliography for 7227672--7227675.cif.	7227673.cif
191993	2017-02-11	cif/ Adding structures of 7227672, 7227673, 7227674, 7227675 via cif-deposit CGI script.	7227673.cif