Crystallography Open Database

Information card for entry 7062314

Preview

Coordinates	7062314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O2
Calculated formula	C17 H17 N3 O2
SMILES	O=C(Nc1c2c(ccc1)cccc2)NCc1ccncc1.O
Title of publication	Assemblies of salts of urea and thiourea derivatives and release of hosts from composites with calcium oxide
Authors of publication	Brahma, Rinki; Baruah, Jubaraj Bikash
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	13
Pages of publication	6211 - 6223
a	43.205 ± 0.006 Å
b	7.705 ± 0.0011 Å
c	4.5617 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1518.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1236
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7062314.html