Crystallography Open Database

Information card for entry 4035291

Preview

Coordinates	4035291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N6
Calculated formula	C12 H14 N6
Title of publication	Sequential Pd(0)/Fe(III) Catalyzed Azide-Isocyanide Coupling/Cyclization Reaction: One-Pot Synthesis of Aminotetrazoles.
Authors of publication	Pathare, Ramdas S.; Ansari, Arshad J.; Verma, Sarika; Maurya, Anand; Maurya, Antim K.; Agnihotri, Vijai K.; Sharon, Ashoke; Pardasani, Ram T.; Sawant, Devesh M.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9530 - 9537
a	8.5723 ± 0.0005 Å
b	7.0541 ± 0.0004 Å
c	10.5423 ± 0.0005 Å
α	90°
β	103.424 ± 0.006°
γ	90°
Cell volume	620.07 ± 0.06 Å³
Cell temperature	298.2 K
Ambient diffraction temperature	298.2 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1991
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
226755 (current)	2019-11-11	cif/ Adding structures of 4035291 via cif-deposit CGI script.	4035291.cif