Crystallography Open Database

Information card for entry 4348226

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Structure parameters

Formula	C54 H66 As P3
Calculated formula	C54 H66 As P3
SMILES	[As](c1ccc2c3c(ccc(P(C(C)C)C(C)C)c13)CC2)(c1ccc2c3c(ccc(P(C(C)C)C(C)C)c13)CC2)c1ccc2c3c(ccc(P(C(C)C)C(C)C)c13)CC2
Title of publication	Geminally Substituted Tris(acenaphthyl) and Bis(acenaphthyl) Arsines, Stibines, and Bismuthine: A Structural and Nuclear Magnetic Resonance Investigation.
Authors of publication	Chalmers, Brian A.; Meigh, Christina B. E.; Nejman, Phillip S.; Bühl, Michael; Lébl, Tomáš; Woollins, J. Derek; Slawin, Alexandra M. Z.; Kilian, Petr
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	7117 - 7125
a	10.184 ± 0.002 Å
b	11.385 ± 0.002 Å
c	21.809 ± 0.004 Å
α	90.654 ± 0.002°
β	100.864 ± 0.004°
γ	111.008 ± 0.004°
Cell volume	2309.6 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348226.cif
232836	2019-11-23	cif/ Adding structures of 4348226, 4348227, 4348228, 4348229, 4348230 via cif-deposit CGI script.	4348226.cif