Crystallography Open Database

Information card for entry 7705274

Preview

Coordinates	7705274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H68 N4 P2
Calculated formula	C62 H68 N4 P2
Title of publication	Reversible switching between housane and cyclopentanediyl isomers: an isonitrile-catalysed thermal reverse reaction.
Authors of publication	Beer, Henrik; Bresien, Jonas; Michalik, Dirk; Schulz, Axel; Villinger, Alexander
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	40
Pages of publication	13986 - 13992
a	18.4644 ± 0.0018 Å
b	12.0348 ± 0.0012 Å
c	47.112 ± 0.005 Å
α	90°
β	95.726 ± 0.002°
γ	90°
Cell volume	10416.8 ± 1.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
258844 (current)	2020-11-06	cif/ Updating files of 7705274 Original log message: Adding full bibliography for 7705274.cif.	7705274.cif
255648	2020-08-26	cif/ Adding structures of 7705274 via cif-deposit CGI script.	7705274.cif