Crystallography Open Database

Information card for entry 4514336

Preview

Coordinates	4514336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 Br N4 O2
Calculated formula	C34 H33 Br N4 O2
Title of publication	Sequential meta-/ortho-C‒H Functionalizations by One-Pot Ruthenium(II/III) Catalysis
Authors of publication	Korvorapun, Korkit; Kaplaneris, Nikolaos; Rogge, Torben; Warratz, Svenja; Stückl, A. Claudia; Ackermann, Lutz
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	886
a	8.4938 ± 0.001 Å
b	10.8107 ± 0.001 Å
c	16.6719 ± 0.0019 Å
α	104.927 ± 0.003°
β	95.326 ± 0.004°
γ	99.344 ± 0.004°
Cell volume	1445 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.98 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	0.0417
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
206122 (current)	2018-02-04	cif/ Updating files of 4514336, 4514337, 4514338, 4514339, 4514340 Original log message: Adding full bibliography for 4514336--4514340.cif.	4514336.cif
204690	2018-01-04	cif/ Adding structures of 4514336 via cif-deposit CGI script.	4514336.cif