Crystallography Open Database

Information card for entry 1568906

Preview

Coordinates	1568906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 N6 O3
Calculated formula	C15 H24 N6 O3
Title of publication	Rational design and topochemical synthesis of polymorphs of a polymer.
Authors of publication	Athiyarath, Vignesh; Mathew, Liby Ann; Zhao, Yakai; Khazeber, Ravichandran; Ramamurty, Upadrasta; Sureshan, Kana M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	19
Pages of publication	5132 - 5140
a	11.153 ± 0.003 Å
b	9.171 ± 0.003 Å
c	18.019 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1843.1 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.056
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
284211 (current)	2023-06-05	cif/ Updating files of 1568906, 1568907, 1568908, 1568909, 1568910 Original log message: Adding full bibliography for 1568906--1568910.cif.	1568906.cif
282750	2023-04-20	cif/ Adding structures of 1568906, 1568907, 1568908, 1568909, 1568910 via cif-deposit CGI script.	1568906.cif