Crystallography Open Database

Information card for entry 1557122

Preview

Coordinates	1557122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H45 B F25 N5 O Rh
Calculated formula	C68 H45 B F25 N5 O Rh
Title of publication	A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes.
Authors of publication	Storey, Caroline M.; Kalpokas, Audrius; Gyton, Matthew R.; Krämer, Tobias; Chaplin, Adrian B.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	8
Pages of publication	2051 - 2057
a	13.01044 ± 0.00008 Å
b	20.05043 ± 0.00013 Å
c	26.99316 ± 0.00016 Å
α	90.7652 ± 0.0005°
β	97.9088 ± 0.0005°
γ	106.636 ± 0.0005°
Cell volume	6672.31 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250220 (current)	2020-04-05	cif/ Updating files of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 Original log message: Adding full bibliography for 1557116--1557122.cif.	1557122.cif
248870	2020-03-05	cif/ Updating files of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 Original log message: Adding full bibliography for 1557116--1557122.cif.	1557122.cif
247104	2020-01-23	cif/ Adding structures of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 via cif-deposit CGI script.	1557122.cif