Crystallography Open Database

Information card for entry 4514205

Preview

Coordinates	4514205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 Fe O3
Calculated formula	C31 H32 Fe O3
SMILES	[Fe]12345678([c]9(C(=O)OC[C@@H]([C@H]%10c%11ccccc%11Oc%11cc(cc(c%10%11)C)C)CCC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Asymmetric Visible-Light Photoredox Cross-Dehydrogenative Coupling of Aldehydes with Xanthenes
Authors of publication	Larionov, Evgeny; Mastandrea, Marco M.; Pericàs, Miquel A.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	7008
a	9.6682 ± 0.0005 Å
b	10.6608 ± 0.0004 Å
c	48.1982 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4967.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202647 (current)	2017-11-07	cif/ Updating files of 4514205, 4514206 Original log message: Adding full bibliography for 4514205--4514206.cif.	4514205.cif
201113	2017-09-22	cif/ Adding structures of 4514205 via cif-deposit CGI script.	4514205.cif