Crystallography Open Database

Information card for entry 7219158

7219157 << 7219158 >> 7219159

Preview

Coordinates	7219158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N4 O7
Calculated formula	C19 H22 N4 O7
SMILES	COC(=O)c1nc(C(=O)NCCCNC(=O)c2cccc(C(=O)OC)n2)ccc1.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	21.196 ± 0.011 Å
b	4.605 ± 0.003 Å
c	10.551 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1029.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.833
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.	7219158.cif
133158	2015-03-06	cif/ Updating files of 7219156, 7219157, 7219158, 7219159 Original log message: Adding full bibliography for 7219156--7219159.cif.	7219158.cif
129010	2014-12-23	cif/ Adding structures of 7219156, 7219157, 7219158, 7219159 via cif-deposit CGI script.	7219158.cif