Crystallography Open Database

Information card for entry 7131071

Preview

Coordinates	7131071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Graham185b (Subhash)
Formula	C39 H57 F Fe N2 O P2
Calculated formula	C39 H57 F Fe N2 O P2
SMILES	[FeH]123([P](C4N5C=2N2C(=C5C=C(C=4)C(C)(C)C)C=C(C=C2[P]1(C(C)C)C(C)C)C(C)(C)C)(C(C)C)C(C)C)[O]=C(c1c3cc(F)cc1)C
Title of publication	Formation of distinct iron hydrides <i>via</i> mechanistic divergence in directed C-H Bond activation of aryl ketones, esters and amides.
Authors of publication	Garhwal, Subhash; Panda, Jatin; Fridman, Natalia; Karton, Amir; de Ruiter, Graham
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	4
Pages of publication	426 - 429
a	12.662 ± 0.003 Å
b	28.146 ± 0.006 Å
c	11.75 ± 0.003 Å
α	90°
β	110.244 ± 0.006°
γ	90°
Cell volume	3928.8 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1386
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
281330 (current)	2023-03-04	cif/ Updating files of 7131070, 7131071 Original log message: Adding full bibliography for 7131070--7131071.cif.	7131071.cif
279675	2022-12-03	cif/ Adding structures of 7131070, 7131071 via cif-deposit CGI script.	7131071.cif