Crystallography Open Database

Information card for entry 1554768

Preview

Coordinates	1554768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.21 H2.28 Cl0.48 N0.07 O0.28 S0
Calculated formula	C6.2069 H2.27586 Cl0.482759 N0.0689655 O0.275862
Title of publication	Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium
Authors of publication	Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	1397
a	9.9983 ± 0.0002 Å
b	16.3521 ± 0.0004 Å
c	19.4651 ± 0.0005 Å
α	102.163 ± 0.001°
β	90.869 ± 0.001°
γ	105.091 ± 0.001°
Cell volume	2995.41 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.6525 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238110 (current)	2019-11-24	cif/ Adding structures of 1554768, 1554769, 1554770, 1554771, 1554772 via cif-deposit CGI script.	1554768.cif