Crystallography Open Database

Information card for entry 7208638

7208637 << 7208638 >> 7208639

Preview

Coordinates	7208638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N6 O5
Calculated formula	C17 H18 N6 O5
SMILES	O=C1NC=NOCc2nc(ccc2)CON=CNC(=O)c2nc1ccc2.OC
Title of publication	Double-layered alcohol: controlling the macroscopic organization of small molecules through the self-assembly of their receptors
Authors of publication	Yan, Yi; Zhao, Weiwen; Bhagavathy, Ganga Viswanathan; Faurie, Alexandre; Wang, Ruiyao; Petitjean, Anne
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	19
Pages of publication	6118 - 6120
a	7.5319 ± 0.0008 Å
b	15.1775 ± 0.0019 Å
c	15.61 ± 0.002 Å
α	90°
β	98.919 ± 0.003°
γ	90°
Cell volume	1762.9 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208638.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208638.cif
66591	2012-09-11	cif/ Adding structures of 7208638, 7208639 via cif-deposit CGI script.	7208638.cif