Crystallography Open Database

Information card for entry 7248280

Preview

Coordinates	7248280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H53 N P2 S2
Calculated formula	C29 H53 N P2 S2
SMILES	S=[P@@]1(Cc2nc(ccc2)C[P@](=S)(C(C)(C)C)CCCCCCCCCCCCCC1)C(C)(C)C.S=[P@]1(Cc2nc(ccc2)C[P@@](=S)(C(C)(C)C)CCCCCCCCCCCCCC1)C(C)(C)C
Title of publication	Capture of mechanically interlocked molecules by rhodium-mediated terminal alkyne dimerisation
Authors of publication	Hood, Thomas M.; Lau, Samantha; Chaplin, Adrian B.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	11
Pages of publication	7740 - 7744
a	17.97496 ± 0.0001 Å
b	8.53541 ± 0.00004 Å
c	20.53738 ± 0.0001 Å
α	90°
β	92.6815 ± 0.0005°
γ	90°
Cell volume	3147.47 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290353 (current)	2024-03-06	cif/ Adding structures of 7248280 via cif-deposit CGI script.	7248280.cif