Crystallography Open Database

Information card for entry 2004997

2004996 << 2004997 >> 2004998

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Structure parameters

Common name	6-phthalimidoperhexanoic acid
Chemical name	1,3-dihydro-1,3-dioxo-2H-isoindole-2-hexaneperoxoic acid
Formula	C14 H15 N O5
Calculated formula	C14 H14 N O5
SMILES	N1(C(=O)c2c(cccc2)C1=O)CCCCCC(=O)OO
Title of publication	Four ω-Phthalimidoaliphatic Peracids
Authors of publication	Feeder, N.; Jones, W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1516 - 1520
a	19.028 ± 0.005 Å
b	4.5724 ± 0.001 Å
c	15.517 ± 0.006 Å
α	90°
β	90.16 ± 0.03°
γ	90°
Cell volume	1350 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.214
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections	0.16
Weighted residual factors for significantly intense reflections	0.1055
Goodness-of-fit parameter for all reflections	0.914
Goodness-of-fit parameter for significantly intense reflections	1.113
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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