Crystallography Open Database

Information card for entry 7219159

7219158 << 7219159 >> 7219160

Preview

Coordinates	7219159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N4 O10
Calculated formula	C18 H26 N4 O10
SMILES	n1c(C(=O)OC)cccc1C(=O)NCCNC(=O)c1nc(C(=O)OC)ccc1.O.O.O.O
Title of publication	Assembly of encapsulated water in hybrid bisamides: helical and zigzag water chains
Authors of publication	Bera, Santu; Maity, Sibaprasad; Haldar, Debasish
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1569
a	6.886 ± 0.007 Å
b	19.68 ± 0.02 Å
c	16.336 ± 0.019 Å
α	90°
β	100.08 ± 0.02°
γ	90°
Cell volume	2180 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.295
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
180522 (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 7/21/91.	7219159.cif
133158	2015-03-06	cif/ Updating files of 7219156, 7219157, 7219158, 7219159 Original log message: Adding full bibliography for 7219156--7219159.cif.	7219159.cif
129010	2014-12-23	cif/ Adding structures of 7219156, 7219157, 7219158, 7219159 via cif-deposit CGI script.	7219159.cif