Crystallography Open Database

Information card for entry 7230090

Preview

Coordinates	7230090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30.63 N6 O8.32
Calculated formula	C22 H30 N6 O8.3155
Title of publication	Three-way competition in a topochemical reaction: permutative azide‒alkyne cycloaddition reactions leading to a vast library of products in the crystal
Authors of publication	Hema, Kuntrapakam; Sureshan, Kana M.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	11
Pages of publication	1478
a	5.443 ± 0.0002 Å
b	21.1577 ± 0.0006 Å
c	21.2367 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2445.65 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
229145 (current)	2019-11-17	cif/ Updating files of 7230088, 7230089, 7230090 Original log message: Adding full bibliography for 7230088--7230090.cif.	7230090.cif
206285	2018-02-08	cif/ Adding structures of 7230088, 7230089, 7230090 via cif-deposit CGI script.	7230090.cif