Crystallography Open Database

Information card for entry 4505914

Preview

Coordinates	4505914.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,13-diaza-18-crown-6
Formula	C12 H26 N2 O4
Calculated formula	C12 H26 N2 O4
SMILES	C1CNCCOCCOCCNCCOCCO1
Title of publication	Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies
Authors of publication	Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2277
a	8.879 ± 0.007 Å
b	8.56 ± 0.006 Å
c	10.304 ± 0.008 Å
α	90°
β	109.644 ± 0.011°
γ	90°
Cell volume	737.6 ± 1 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
179595 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59.	4505914.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505914.cif
57385	2012-05-18	cif/ Adding structures of 4505912, 4505913, 4505914, 4505915, 4505916, 4505917 via cif-deposit CGI script.	4505914.cif