Crystallography Open Database

Information card for entry 7220396

7220395 << 7220396 >> 7220397

Preview

Coordinates	7220396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H17 O4 P
Calculated formula	C11 H17 O4 P
SMILES	c1(c(cccc1C)C)O[P@](=O)(C(C)(C)O)O
Title of publication	2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation
Authors of publication	Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	4355
a	6.1259 ± 0.0012 Å
b	13.308 ± 0.003 Å
c	14.863 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1211.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0197
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
138553 (current)	2015-06-07	cif/ Updating files of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 Original log message: Adding full bibliography for 7220395--7220401.cif.	7220396.cif
135848	2015-05-09	cif/ Adding structures of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 via cif-deposit CGI script.	7220396.cif