Crystallography Open Database

Information card for entry 7231687

Preview

Coordinates	7231687.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-phenylserine peroxosolvate
Formula	C9 H13 N O5
Calculated formula	C9 H13 N O5
Title of publication	Crystal structures of non-proteinogenic amino acid peroxosolvates: rare example of H-bonded hydrogen peroxide chains
Authors of publication	Navasardyan, Mger A.; Grishanov, Dmitry A.; Tripol'skaya, Tatiana A.; Kuz'mina, Lyudmila G.; Prikhodchenko, Petr V.; Churakov, Andrei V.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	46
Pages of publication	7413
a	18.7167 ± 0.0005 Å
b	18.7167 ± 0.0005 Å
c	5.7741 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2022.75 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
229026 (current)	2019-11-17	cif/ Updating files of 7231686, 7231687 Original log message: Adding full bibliography for 7231686--7231687.cif.	7231687.cif
211610	2018-10-25	cif/ Adding structures of 7231686, 7231687 via cif-deposit CGI script.	7231687.cif