Crystallography Open Database

Information card for entry 7105664

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Coordinates	7105664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O6 S
Calculated formula	C12 H13 N O6 S
Title of publication	A photoreactive crystalline quasiracemate.
Authors of publication	Grove, Rebecca C.; Malehorn, Steven H.; Breen, Meghan E.; Wheeler, Kraig A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7322 - 7324
a	7.1475 ± 0.0001 Å
b	8.1722 ± 0.0001 Å
c	11.5458 ± 0.0002 Å
α	91.92 ± 0.001°
β	93.863 ± 0.001°
γ	94.634 ± 0.001°
Cell volume	670.153 ± 0.017 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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