Crystallography Open Database

Information card for entry 4313602

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Structure parameters

Formula	C46 H48 N O5 P
Calculated formula	C46 H48 N O5 P
SMILES	P(c1c(C(=O)[O-])cccc1)(c1ccccc1)c1ccccc1.[NH+](Cc1c(O)c(cc(c1)C)C)(Cc1cc(cc(c1O)C)C)Cc1cc(cc(c1O)C)C
Title of publication	Influence of Hydrogen Bonding in Competition with Lattice Interactions on Carbonyl Coordination at Phosphorus. Implications for Phosphoryl Transfer Activated States1
Authors of publication	A. Chandrasekaran; Natalya V. Timosheva; Roberta O. Day; Robert R. Holmes
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3285 - 3292
a	11.1128 ± 0.0001 Å
b	14.2208 ± 0.0002 Å
c	13.1669 ± 0.0002 Å
α	90 ± 0.0006°
β	75.2424 ± 0.0005°
γ	90 ± 0.0006°
Cell volume	2012.16 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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