Crystallography Open Database

Information card for entry 7708413

Preview

Coordinates	7708413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Cl Fe N3 O P Pd
Calculated formula	C33 H43 Cl Fe N3 O P Pd
SMILES	[Pd]12([P]([c]34[Fe]56789%10%11([cH]4[cH]6[cH]7[cH]38)[c]4([cH]5[cH]%11[cH]%10[cH]94)N1C(=[N]2C(C)C)NC(C)C)(c1ccccc1)c1ccccc1)Cl.O(CC)CC
Title of publication	The protonation state governs the coordination of phosphinoferrocene guanidines
Authors of publication	Ondrej, Barta; Cisarova, Ivana; Štěpnička, Petr
Journal of publication	Dalton Transactions
Year of publication	2021
a	13.2618 ± 0.0006 Å
b	11.2018 ± 0.0005 Å
c	21.9932 ± 0.001 Å
α	90°
β	101.127 ± 0.001°
γ	90°
Cell volume	3205.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
269300 (current)	2021-09-25	cif/ Adding structures of 7708412, 7708413, 7708414, 7708415, 7708416, 7708417, 7708418, 7708419, 7708420, 7708421, 7708422, 7708423, 7708424, 7708425, 7708426 via cif-deposit CGI script.	7708413.cif