Crystallography Open Database

Information card for entry 7061250

Preview

Coordinates	7061250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 In N6 Se3
Calculated formula	C18 H21 In N6 Se3
SMILES	c1(nc(cc(C)n1)C)[Se][In]12([n]3c(nc(cc3C)C)[Se]1)[n]1c(nc(cc1C)C)[Se]2
Title of publication	Synthesis of photo-responsive indium selenides (InSe and In2Se3) from tris(4,6-dimethyl-2-pyrimidylselenolato)indium(iii) as a molecular precursor
Authors of publication	Karmakar, Gourab; Shah, Alpa Y.; Tyagi, Adish; Wadawale, A. P.; Kedarnath, G.; Kumar, N. Naveen; Bahadur, Jitendra
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	8
Pages of publication	3871 - 3881
a	14.9248 ± 0.0002 Å
b	14.988 ± 0.0002 Å
c	22.0289 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4927.71 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273384 (current)	2022-03-05	cif/ Updating files of 7061250 Original log message: Adding full bibliography for 7061250.cif.	7061250.cif
272265	2022-01-27	cif/ Adding structures of 7061250 via cif-deposit CGI script.	7061250.cif