Crystallography Open Database

Information card for entry 7230400

Preview

Coordinates	7230400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 N10 O36 S8
Calculated formula	C60 H74 N10 O36 S8
Title of publication	Thermally induced 1D to 2D polymer conversion accompanied by major packing changes in single-crystal-to-single-crystal transformation
Authors of publication	Singh, Ashutosh S.; Ali, Amjad; Tiwari, Ranjay K.; Behera, Jogendra N.; Sun, Shih-Sheng; Chandrasekhar, Vadapalli
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	17
Pages of publication	2346
a	9.866 ± 0.0003 Å
b	11.0557 ± 0.0003 Å
c	16.886 ± 0.0005 Å
α	80.416 ± 0.002°
β	88.478 ± 0.003°
γ	86.132 ± 0.002°
Cell volume	1811.79 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
229000 (current)	2019-11-17	cif/ Updating files of 7230398, 7230399, 7230400, 7230401, 7230402, 7230403 Original log message: Adding full bibliography for 7230398--7230403.cif.	7230400.cif
207214	2018-04-04	cif/ Adding structures of 7230398, 7230399, 7230400, 7230401, 7230402, 7230403 via cif-deposit CGI script.	7230400.cif