Crystallography Open Database

Information card for entry 7242668

Preview

Coordinates	7242668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N3 O2
Calculated formula	C13 H15 N3 O2
SMILES	O=C(Nc1ccccc1)NCc1ccncc1.O
Title of publication	Intrinsic structural features of coordination polymers make an impact on dye selectivity
Authors of publication	Brahma, Rinki; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	21
Pages of publication	3812 - 3827
a	12.3714 ± 0.0012 Å
b	18.5178 ± 0.0017 Å
c	5.6651 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1297.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
265997 (current)	2021-06-05	cif/ Updating files of 7242668, 7242669, 7242670, 7242671, 7242672, 7242673 Original log message: Adding full bibliography for 7242668--7242673.cif.	7242668.cif
264325	2021-04-20	cif/ Adding structures of 7242668, 7242669, 7242670, 7242671, 7242672, 7242673 via cif-deposit CGI script.	7242668.cif