Crystallography Open Database

Information card for entry 7231005

Preview

Coordinates	7231005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H21 Br2 Ca N3 O6
Calculated formula	C9 H21 Br2 Ca N3 O6
Title of publication	New sarcosine‒metal halide complexes related to ferroelectric TSCC
Authors of publication	Clulow, Rebecca; Lightfoot, Philip
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	28
Pages of publication	4012
a	9.2414 ± 0.0006 Å
b	17.6966 ± 0.0013 Å
c	10.3565 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1693.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
228884 (current)	2019-11-17	cif/ Updating files of 7231003, 7231004, 7231005, 7231006, 7231007, 7231008, 7231009, 7231010, 7231011, 7231012, 7231013, 7231014, 7231015, 7231016, 7231017, 7231018, 7231019, 7231020, 7231021 Original log message: Adding full bibliography for 7231003--7231021.cif.	7231005.cif
208619	2018-06-25	cif/ Adding structures of 7231003, 7231004, 7231005, 7231006, 7231007, 7231008, 7231009, 7231010, 7231011, 7231012, 7231013, 7231014, 7231015, 7231016, 7231017, 7231018, 7231019, 7231020, 7231021 via cif-deposit CGI script.	7231005.cif